2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
Basic information
- CAS
5620-88-2- Standard SMILES
C=CCn1c(SCC(=O)NC(CC)CC)nc2sc3c(c2c1=O)CCC(C)C3- InChIKey
LYQJKUPQWZLOBT-UHFFFAOYSA-N- Molecular formula
- C21H29N3O2S2
- Average molar mass
- 419.6 g/mol
- Monoisotopic mass
- 419.17011952
Names & identifiers
- Preferred name
- 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
- IUPAC
- 2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
Names & synonyms
5620-88-2AC1NPCKEDTXSID30409567AKOS0008165932-{[7-Methyl-4-oxo-3-(prop-2-en-1-yl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(pentan-3-yl)acetamide
Database identifiers
- CAS
5620-88-2- PubChem CID
- 5201833
- DTXSID
DTXSID30409567
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 635
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Compound notes
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