2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C26H27N3O2S2 — CID 4208322

About 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 4208322) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 4208322
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(CSc1nc2c(sc3ccccc32)c(=O)n1C1CCCCC1)NCCc1ccccc1
• InChI: InChI=1S/C26H27N3O2S2/c30-22(27-16-15-18-9-3-1-4-10-18)17-32-26-28-23-20-13-7-8-14-21(20)33-24(23)25(31)29(26)19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19H,2,5-6,11-12,15-17H2,(H,27,30)
• InChIKey: MVNYQCOAPINTQI-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 4208322) is 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1C1CCCCC1)NCCc1ccccc1.

What is the InChIKey of 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?

The InChIKey is MVNYQCOAPINTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c30-22(27-16-15-18-9-3-1-4-10-18)17-32-26-28-23-20-13-7-8-14-21(20)33-24(23)25(31)29(26)19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19H,2,5-6,11-12,15-17H2,(H,27,30).

What are the key properties of 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?

2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 477.66 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4208322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).