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

C27H30ClN3O3S — CID 141396614

IUPACS-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCC1CCCCCN1)c1ccc(Cl)cc1
InChIInChI=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)
InChIKeyQUOHHSTVIYQUSU-UHFFFAOYSA-N
MW512.08 g/mol
LogP4.70
Rot. Bonds8

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 NameS-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
PubChem CID141396614
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameS-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCCC1CCCCCN1)c1ccc(Cl)cc1
InChIInChI=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)
InChIKeyQUOHHSTVIYQUSU-UHFFFAOYSA-N
XLogP4.70
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).