N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C24H22ClN3O3S — CID 18579272

About N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 18579272) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 18579272
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H22ClN3O3S/c25-16-11-9-15(10-12-16)13-26-20(29)14-32-24-27-21-18-7-3-4-8-19(18)31-22(21)23(30)28(24)17-5-1-2-6-17/h3-4,7-12,17H,1-2,5-6,13-14H2,(H,26,29)
• InChIKey: AIRYJSOQXZURPD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 18579272) is N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is AIRYJSOQXZURPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-16-11-9-15(10-12-16)13-26-20(29)14-32-24-27-21-18-7-3-4-8-19(18)31-22(21)23(30)28(24)17-5-1-2-6-17/h3-4,7-12,17H,1-2,5-6,13-14H2,(H,26,29).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 467.98 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 18579272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).