2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide

C22H31N3O2S2 — CID 4571002

About 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide

2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 4571002) has the molecular formula C22H31N3O2S2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
• PubChem CID: 4571002
• Molecular Formula: C22H31N3O2S2
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.19
• IUPAC Name: 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
• SMILES: CCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3
• InChI: InChI=1S/C22H31N3O2S2/c1-3-14(4-2)23-18(26)13-28-22-24-20-19(16-11-7-8-12-17(16)29-20)21(27)25(22)15-9-5-6-10-15/h14-15H,3-13H2,1-2H3,(H,23,26)
• InChIKey: YFPVCFHVEXRGEP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide (CID 4571002) is 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide.

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

The canonical SMILES for 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3.

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

The InChIKey is YFPVCFHVEXRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S2/c1-3-14(4-2)23-18(26)13-28-22-24-20-19(16-11-7-8-12-17(16)29-20)21(27)25(22)15-9-5-6-10-15/h14-15H,3-13H2,1-2H3,(H,23,26).

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

2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 433.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 4571002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).