2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C24H23N3O2S3 — CID 4203370

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

2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4203370) has the molecular formula C24H23N3O2S3 and a molecular weight of 481.67 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4203370
• Molecular Formula: C24H23N3O2S3
• Molecular Weight: 481.67 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CC1CCc2c(sc3nc(SCC(=O)NCc4cccs4)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C24H23N3O2S3/c1-15-9-10-18-19(12-15)32-22-21(18)23(29)27(16-6-3-2-4-7-16)24(26-22)31-14-20(28)25-13-17-8-5-11-30-17/h2-8,11,15H,9-10,12-14H2,1H3,(H,25,28)
• InChIKey: CHKVXLGDEKCZHM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4203370) is 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is CC1CCc2c(sc3nc(SCC(=O)NCc4cccs4)n(-c4ccccc4)c(=O)c23)C1.

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

The InChIKey is CHKVXLGDEKCZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S3/c1-15-9-10-18-19(12-15)32-22-21(18)23(29)27(16-6-3-2-4-7-16)24(26-22)31-14-20(28)25-13-17-8-5-11-30-17/h2-8,11,15H,9-10,12-14H2,1H3,(H,25,28).

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

2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 481.67 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4203370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).