S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate

C26H19Br2ClN2O3S — CID 118035566

IUPACS-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCc1cc(Br)cc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H19Br2ClN2O3S/c27-18-9-15(10-19(28)13-18)14-35-26(34)23(31-25(33)16-5-7-20(29)8-6-16)11-17-12-24(32)30-22-4-2-1-3-21(17)22/h1-10,12-13,23H,11,14H2,(H,30,32)(H,31,33)
InChIKeyLXIBRGCQIVEXFH-UHFFFAOYSA-N
MW634.78 g/mol
LogP6.51
Rot. Bonds7

About S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate

S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (PubChem CID 118035566) has the molecular formula C26H19Br2ClN2O3S and a molecular weight of 634.78 g/mol. Its IUPAC name is S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.

Molecular Properties

Compound NameS-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
PubChem CID118035566
Molecular FormulaC26H19Br2ClN2O3S
Molecular Weight634.78 g/mol
Exact Mass631.92
IUPAC NameS-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCc1cc(Br)cc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H19Br2ClN2O3S/c27-18-9-15(10-19(28)13-18)14-35-26(34)23(31-25(33)16-5-7-20(29)8-6-16)11-17-12-24(32)30-22-4-2-1-3-21(17)22/h1-10,12-13,23H,11,14H2,(H,30,32)(H,31,33)
InChIKeyLXIBRGCQIVEXFH-UHFFFAOYSA-N
XLogP6.51
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 118035487
potassium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174621990
magnesium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174143379
S-(2-morpholin-4-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 118043129
S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 141396614
(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
CID 41111925
2-methylsulfanylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035318
(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 40899869
cyclopropylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035160
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 41129627
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035165

Frequently Asked Questions

What is the IUPAC name of S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?
The IUPAC name of S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate (CID 118035566) is S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate.
What is the SMILES notation for S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?
The canonical SMILES for S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)SCc1cc(Br)cc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?
The InChIKey is LXIBRGCQIVEXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2ClN2O3S/c27-18-9-15(10-19(28)13-18)14-35-26(34)23(31-25(33)16-5-7-20(29)8-6-16)11-17-12-24(32)30-22-4-2-1-3-21(17)22/h1-10,12-13,23H,11,14H2,(H,30,32)(H,31,33).
What are the key properties of S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate?
S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate has a molecular weight of 634.78 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3,5-dibromophenyl)methyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate is sourced from PubChem (CID 118035566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).