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

C24H33N3O2S2 — CID 2417561

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

N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 2417561) has the molecular formula C24H33N3O2S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
• PubChem CID: 2417561
• Molecular Formula: C24H33N3O2S2
• Molecular Weight: 459.68 g/mol
• Exact Mass: 459.20
• IUPAC Name: N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
• SMILES: CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C1CCCCC1
• InChI: InChI=1S/C24H33N3O2S2/c1-26(16-9-3-2-4-10-16)20(28)15-30-24-25-22-21(18-13-7-8-14-19(18)31-22)23(29)27(24)17-11-5-6-12-17/h16-17H,2-15H2,1H3
• InChIKey: YOJJMZRQNVYFFX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide (CID 2417561) is N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide.

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

The canonical SMILES for N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C1CCCCC1.

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

The InChIKey is YOJJMZRQNVYFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S2/c1-26(16-9-3-2-4-10-16)20(28)15-30-24-25-22-21(18-13-7-8-14-19(18)31-22)23(29)27(24)17-11-5-6-12-17/h16-17H,2-15H2,1H3.

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

N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 459.68 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2417561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).