S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate

C27H30ClN3O3S — CID 141396614

About S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate

S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (PubChem CID 141396614) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

Molecular Properties

• Compound Name: S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
• PubChem CID: 141396614
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
• SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCC1CCCCCN1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClN3O3S/c28-20-11-9-18(10-12-20)26(33)31-24(27(34)35-15-13-21-6-2-1-5-14-29-21)16-19-17-25(32)30-23-8-4-3-7-22(19)23/h3-4,7-12,17,21,24,29H,1-2,5-6,13-16H2,(H,30,32)(H,31,33)
• InChIKey: QUOHHSTVIYQUSU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?

The IUPAC name of S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (CID 141396614) is S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

What is the SMILES notation for S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?

The canonical SMILES for S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCC1CCCCCN1)c1ccc(Cl)cc1.

What is the InChIKey of S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?

The InChIKey is QUOHHSTVIYQUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c28-20-11-9-18(10-12-20)26(33)31-24(27(34)35-15-13-21-6-2-1-5-14-29-21)16-19-17-25(32)30-23-8-4-3-7-22(19)23/h3-4,7-12,17,21,24,29H,1-2,5-6,13-16H2,(H,30,32)(H,31,33).

What are the key properties of S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?

S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate has a molecular weight of 512.08 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is sourced from PubChem (CID 141396614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).