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

C26H31N3O3S2 — CID 4272349

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

2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 4272349) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 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-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 4272349
• Molecular Formula: C26H31N3O3S2
• Molecular Weight: 497.69 g/mol
• Exact Mass: 497.18
• IUPAC Name: 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1
• InChI: InChI=1S/C26H31N3O3S2/c1-32-19-12-10-17(11-13-19)14-15-27-22(30)16-33-26-28-24-23(20-8-4-5-9-21(20)34-24)25(31)29(26)18-6-2-3-7-18/h10-13,18H,2-9,14-16H2,1H3,(H,27,30)
• InChIKey: NIOFKTBUQOJFSG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 4272349) is 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

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-[2-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1.

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-[2-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is NIOFKTBUQOJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-32-19-12-10-17(11-13-19)14-15-27-22(30)16-33-26-28-24-23(20-8-4-5-9-21(20)34-24)25(31)29(26)18-6-2-3-7-18/h10-13,18H,2-9,14-16H2,1H3,(H,27,30).

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-[2-(4-methoxyphenyl)ethyl]acetamide?

2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 497.69 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4272349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).