3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

C20H19N3OS2 — CID 7170552

About 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (PubChem CID 7170552) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
• PubChem CID: 7170552
• Molecular Formula: C20H19N3OS2
• Molecular Weight: 381.53 g/mol
• Exact Mass: 381.10
• IUPAC Name: 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
• SMILES: C[C@H]1CCc2c(sc3nc(SCCC#N)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C20H19N3OS2/c1-13-8-9-15-16(12-13)26-18-17(15)19(24)23(14-6-3-2-4-7-14)20(22-18)25-11-5-10-21/h2-4,6-7,13H,5,8-9,11-12H2,1H3/t13-/m0/s1
• InChIKey: HIODXMXYENPHGA-ZDUSSCGKSA-N
• XLogP: 4.58
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (CID 7170552) is 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is C[C@H]1CCc2c(sc3nc(SCCC#N)n(-c4ccccc4)c(=O)c23)C1.

What is the InChIKey of 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

The InChIKey is HIODXMXYENPHGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-13-8-9-15-16(12-13)26-18-17(15)19(24)23(14-6-3-2-4-7-14)20(22-18)25-11-5-10-21/h2-4,6-7,13H,5,8-9,11-12H2,1H3/t13-/m0/s1.

What are the key properties of 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile has a molecular weight of 381.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7170552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).