3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C23H27N3O2S2 — CID 26721334

About 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide

3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 26721334) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 26721334
• Molecular Formula: C23H27N3O2S2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: CC(C)c1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
• InChI: InChI=1S/C23H27N3O2S2/c1-14(2)15-7-9-16(10-8-15)24-20(27)11-12-29-13-19-25-22(28)21-17-5-3-4-6-18(17)30-23(21)26-19/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: QTMWUNDXQZSQJB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 26721334) is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.

What is the InChIKey of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The InChIKey is QTMWUNDXQZSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-14(2)15-7-9-16(10-8-15)24-20(27)11-12-29-13-19-25-22(28)21-17-5-3-4-6-18(17)30-23(21)26-19/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,27)(H,25,26,28).

What are the key properties of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 441.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 26721334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).