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

C27H23ClN2O3S — CID 118035487

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

S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (PubChem CID 118035487) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

Molecular Properties

• Compound Name: S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
• PubChem CID: 118035487
• Molecular Formula: C27H23ClN2O3S
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.11
• IUPAC Name: S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
• SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCc1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H23ClN2O3S/c28-21-12-10-19(11-13-21)26(32)30-24(27(33)34-15-14-18-6-2-1-3-7-18)16-20-17-25(31)29-23-9-5-4-8-22(20)23/h1-13,17,24H,14-16H2,(H,29,31)(H,30,32)
• InChIKey: NWFUCXIFLDHRGX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 79.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (CID 118035487) is S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

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

The canonical SMILES for S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCc1ccccc1)c1ccc(Cl)cc1.

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

The InChIKey is NWFUCXIFLDHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c28-21-12-10-19(11-13-21)26(32)30-24(27(33)34-15-14-18-6-2-1-3-7-18)16-20-17-25(31)29-23-9-5-4-8-22(20)23/h1-13,17,24H,14-16H2,(H,29,31)(H,30,32).

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

S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate has a molecular weight of 491.01 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is sourced from PubChem (CID 118035487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).