4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide

C27H24ClN5O2S — CID 42734661

About 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide

4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 42734661) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 42734661
• Molecular Formula: C27H24ClN5O2S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.13
• IUPAC Name: 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
• SMILES: N#CCCN(Cc1cccnc1)C(=O)CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClN5O2S/c28-21-8-3-9-22(17-21)33-26(35)23-10-1-2-11-24(23)31-27(33)36-16-5-12-25(34)32(15-6-13-29)19-20-7-4-14-30-18-20/h1-4,7-11,14,17-18H,5-6,12,15-16,19H2
• InChIKey: ITZAQVLLCUFKGR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 91.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide (CID 42734661) is 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide is N#CCCN(Cc1cccnc1)C(=O)CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.

What is the InChIKey of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is ITZAQVLLCUFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c28-21-8-3-9-22(17-21)33-26(35)23-10-1-2-11-24(23)31-27(33)36-16-5-12-25(34)32(15-6-13-29)19-20-7-4-14-30-18-20/h1-4,7-11,14,17-18H,5-6,12,15-16,19H2.

What are the key properties of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?

4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 518.04 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 42734661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).