2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid

C17H13ClN2O3S — CID 177056206

IUPAC2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCOc1nc2cc(Cl)ccc2nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H13ClN2O3S/c1-23-15-16(20-12-8-7-11(18)9-13(12)19-15)24-14(17(21)22)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,21,22)
InChIKeyQVRRFMGOHJBADG-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.21
Rot. Bonds5

About 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid

2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 177056206) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID177056206
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCOc1nc2cc(Cl)ccc2nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H13ClN2O3S/c1-23-15-16(20-12-8-7-11(18)9-13(12)19-15)24-14(17(21)22)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,21,22)
InChIKeyQVRRFMGOHJBADG-UHFFFAOYSA-N
XLogP4.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfanyl-2-phenylacetic acid
CID 79528016
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
2-(3-methoxyquinoxalin-2-yl)sulfanylacetamide
CID 95916143
2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427660
2-[2-[carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 5066196
6-chloro-2-(4-methoxyphenyl)-3-phenylquinoxaline
CID 118726434
(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid
CID 736253
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
CID 3070920
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid (CID 177056206) is 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid is COc1nc2cc(Cl)ccc2nc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is QVRRFMGOHJBADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-23-15-16(20-12-8-7-11(18)9-13(12)19-15)24-14(17(21)22)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,21,22).
What are the key properties of 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid?
2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 360.82 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methoxyquinoxalin-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 177056206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).