(2E)-3-(6-(Methylthio)-4-oxo-3(4H)-quinazolinyl)-2-propenoic acid
Basic information
- CAS
78299-53-3- Standard SMILES
CSc1ccc2ncn(/C=C/C(=O)O)c(=O)c2c1- InChIKey
VHFPVEGFRVEDBK-SNAWJCMRSA-N- Molecular formula
- C12H10N2O3S
- Average molar mass
- 262.29 g/mol
- Monoisotopic mass
- 262.04121336
Overview
Tiacrilast is a small molecule drug. Tiacrilast has a monoisotopic molecular weight of 262.04 Da.
Names & identifiers
- Preferred name
- (2E)-3-(6-(Methylthio)-4-oxo-3(4H)-quinazolinyl)-2-propenoic acid
- IUPAC
- (E)-3-(6-methylsulfanyl-4-oxoquinazolin-3-yl)prop-2-enoic acid
- English name
- Tiacrilast
- Molecular formula
- C12H10N2O3S
- Molecular weight
- 262.28
Names & synonyms
TIACRILASTTiacrilastum78299-53-3Ro-22-374774L3DXN051Ro 22-3747/000Ro-22-3747/000(E)-6-(Methylthio)-4-oxo-3(4H)-quinazolineacrylic acidDTXSID801167245(2E)-3-(6-(Methylthio)-4-oxo-3(4H)-quinazolinyl)-2-propenoic acid(2E)-3-[6-(Methylthio)-4-oxo-3(4H)-quinazolinyl]-2-propenoic acidRefChem:898100
Show more names
Ro 223747(E)-3-[6-(Methylthio)-4-oxoquinazolin-3(4H)-yl]propenoic acid(E)-3-[6-(Methylthio)-4-oxo-3(4H)-quinazolinyl]propenoic acid(E)-3-(6-(Methylthio)-4-oxo-3(4H)-quinazolinyl)-2-propenoic acid2-Propenoic acid, 3-[6-(methylthio)-4-oxo-3(4H)-quinazolinyl]-, (2E)-
DTXCID702077063-(6-(methylthio)-4-oxo-4H-quinazolin-3-yl)-2-propenoic acid2-Propenoic acid, 3-(6-(methylthio)-4-oxo-3(4H)-quinazolinyl)-, (E)-Tiacrilast [USAN:INN]Tiacrilastum [INN-Latin]BRN 5752117Ro 22-3747UNII-74L3DXN051
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 272 · 272-274 °C
- Boiling point
- 499.3 · 499.3±55.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 4.42 · 4.42±0.10(Predicted)
- FDA UNII
- 74 L3DXN051 · 74L3DXN051
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 2-Propenoic acid, 3-[6-(methylthio)-4-oxo-3(4H)-quinazolinyl]-, (E)-
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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