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

C25H26ClN3O4S — CID 118043129

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

S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (PubChem CID 118043129) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

Molecular Properties

• Compound Name: S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
• PubChem CID: 118043129
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
• SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCN1CCOCC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClN3O4S/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31)
• InChIKey: VWZLPSGCJZFEJN-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (CID 118043129) is S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

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

The canonical SMILES for S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCN1CCOCC1)c1ccc(Cl)cc1.

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

The InChIKey is VWZLPSGCJZFEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31).

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

S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate has a molecular weight of 500.02 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is sourced from PubChem (CID 118043129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).