(2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide

C30H30ClN3O2S2 — CID 2403737

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

(2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide (PubChem CID 2403737) has the molecular formula C30H30ClN3O2S2 and a molecular weight of 564.18 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
• PubChem CID: 2403737
• Molecular Formula: C30H30ClN3O2S2
• Molecular Weight: 564.18 g/mol
• Exact Mass: 563.15
• IUPAC Name: (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
• SMILES: Cc1ccc(NC(=O)[C@@H](Sc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c2ccccc2)cc1Cl
• InChI: InChI=1S/C30H30ClN3O2S2/c1-18-15-16-20(17-23(18)31)32-27(35)26(19-9-3-2-4-10-19)38-30-33-28-25(22-13-7-8-14-24(22)37-28)29(36)34(30)21-11-5-6-12-21/h2-4,9-10,15-17,21,26H,5-8,11-14H2,1H3,(H,32,35)/t26-/m0/s1
• InChIKey: BLENYCMSCAEPAQ-SANMLTNESA-N
• XLogP: 7.89
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.18
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide (CID 2403737) is (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide.

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

The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide is Cc1ccc(NC(=O)[C@@H](Sc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c2ccccc2)cc1Cl.

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

The InChIKey is BLENYCMSCAEPAQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClN3O2S2/c1-18-15-16-20(17-23(18)31)32-27(35)26(19-9-3-2-4-10-19)38-30-33-28-25(22-13-7-8-14-24(22)37-28)29(36)34(30)21-11-5-6-12-21/h2-4,9-10,15-17,21,26H,5-8,11-14H2,1H3,(H,32,35)/t26-/m0/s1.

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

(2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 564.18 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-chloro-4-methylphenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2403737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).