Basic information
- CAS
107761-24-0- Standard SMILES
CCOc1cc(C=C(C#N)C(N)=O)cc(CSc2ccccc2)c1O- InChIKey
YKLMGKWXBLSKPK-UHFFFAOYSA-N- Molecular formula
- C19H18N2O3S
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.10381361
Names & identifiers
- Preferred name
- 2-Propenamide, 2-cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-
- IUPAC
- 2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
- English name
- ST638
- Molecular formula
- C19H18N2O3S
- Molecular weight
- 354.42
Names & synonyms
107761-24-0ST6382-Propenamide, 2-cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-2-propenamide2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamideorb1705019SCHEMBL7176134DTXSID701147014ZINC03874993SDCCGSBI-0647611.P002Q271646442-cyano-3-[3-ethoxy-4-hydroxy-5-[(5-phenylthio)methyl]phenyl]-2-propenamide
Show more names
TYRPHOSTIN ST 638α-cyano-(3-ethoxy-4-hydroxy-5-phenylthiomethyl)cinnamideALPHA-CYANO-(3-ETHOXY-4-HYDROXY-5-PHENYLTHIOMETHYL)CINNAMIDE2-Cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]propenamide2-cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-2-propenamid2-cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-2-propenamide(Z)-2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
2-cyano-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}prop-2-enamide
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Melting point
- 134 · 134-135.5 °C
- Boiling point
- 611.2 · 611.2±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 19 mg/mL · DMSO: 19 mg/mL
- form
- solid
- pka
- 8.79 · 8.79±0.50(Predicted)
- color
- yellow
- InChI
- 1S/C19H18N2O3S/c1-2-24-17-10-13(8-14(11-20)19(21)23)9-15(18(17)22)12-25-16-6-4-3-5-7-16/h3-10,22H,2,12H2,1H3,(H2,21,23)/b14-8+
- InChIKey
- YKLMGKWXBLSKPK-RIYZIHGNSA-N
- SMILES
- CCOc1cc(cc(CSc2ccccc2)c1O)\C=C(/C#N)C(N)=O
- FDA UNII
- 6 X89Y2007R · 6X89Y2007R
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- UC6316200
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesST638 is a protein tyrosine kinase inhibitor and PLD inhibitor.
Suppliers12 total
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
BOC Sciences16314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
湖南嘉航医药科技有限公司85567275 18932438858 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
西宝生物科技（上海）股份有限公司13761246140 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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