2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide

C25H22ClN3O2S2 — CID 155813784

About 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide

2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 155813784) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 155813784
• Molecular Formula: C25H22ClN3O2S2
• Molecular Weight: 496.06 g/mol
• Exact Mass: 495.08
• IUPAC Name: 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClN3O2S2/c26-17-10-12-18(13-11-17)27-21(30)15-32-25-28-23-22(19-8-4-5-9-20(19)33-23)24(31)29(25)14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,30)
• InChIKey: ACADFOYJRMCFPJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.06
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (CID 155813784) is 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

The InChIKey is ACADFOYJRMCFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c26-17-10-12-18(13-11-17)27-21(30)15-32-25-28-23-22(19-8-4-5-9-20(19)33-23)24(31)29(25)14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,30).

What are the key properties of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 496.06 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 155813784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).