3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
Completing data — refresh the page later to see the latest
Basic information
- CAS
667913-02-2- Standard SMILES
C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3- InChIKey
OPCWOZQGKPSMFC-UHFFFAOYSA-N- Molecular formula
- C19H21N3OS3
- Average molar mass
- 403.6 g/mol
- Monoisotopic mass
- 403.08467582
Names & identifiers
- Preferred name
- 3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
- IUPAC
- 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
- English name
- 3-allyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C19H21N3OS3
- Molecular weight
- 403.58
Names & synonyms
667913-02-2SMR0000722425-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one3-allyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-oneMLS000088036MLS002541508CHEMBL1334872HMS2403P09AKOS000812103UPCMLD0ENAT5891514:0013-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
Show more names
4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7,8,9-hexahydro-2-[[(2-methyl-4-thiazolyl)methyl]thio]-3-(2-propen-1-yl)-
5-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-oneAQ-750/41791339Z15647495F3111-14943-allyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 584
Physicochemical properties
- Boiling point
- 606.3 · 606.3±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 1.66 · 1.66±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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