2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

C17H15ClN2O3S — CID 3580354

IUPAC2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(CSCc1ccccc1Cl)N2
InChIInChI=1S/C17H15ClN2O3S/c18-12-4-2-1-3-11(12)8-24-9-15-16(21)20-14-7-10(17(22)23)5-6-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyVCAUCCLVKJDYIQ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.70
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 3580354) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID3580354
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(CSCc1ccccc1Cl)N2
InChIInChI=1S/C17H15ClN2O3S/c18-12-4-2-1-3-11(12)8-24-9-15-16(21)20-14-7-10(17(22)23)5-6-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyVCAUCCLVKJDYIQ-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

4-({[(2-Chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 893282
(2r)-2-Ethyl-3-Oxo-1,2,3,4-Tetrahydroquinoxaline-6-Carboxylic Acid
CID 51691340
3-[(2-Chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 134149266
3-[(3-Chlorobenzoyl)amino]-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 16024947
3-Oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 2049053
2-{[(3-Fluorobenzyl)thio]methyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 20975243
4-[(1-Carboxy-2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid
CID 23991671
3-[(2-Chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
4-(1,4'-Bipiperidin-1'-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid
CID 83290176
2-Oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 2050138
2-Ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 43470453
3,4-bis[(2-chlorobenzoyl)amino]benzoic Acid
CID 2925486

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (CID 3580354) is 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)C(CSCc1ccccc1Cl)N2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is VCAUCCLVKJDYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-12-4-2-1-3-11(12)8-24-9-15-16(21)20-14-7-10(17(22)23)5-6-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 362.84 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 3580354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).