3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid

C22H14ClNO2S — CID 3762674

IUPAC3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Cl)cc2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C22H14ClNO2S/c23-15-10-12-16(13-11-15)27-21-19(22(25)26)17-8-4-5-9-18(17)24-20(21)14-6-2-1-3-7-14/h1-13H,(H,25,26)
InChIKeyXRMHHPBUOZINSS-UHFFFAOYSA-N
MW391.88 g/mol
LogP6.40
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid

3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid (PubChem CID 3762674) has the molecular formula C22H14ClNO2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid
PubChem CID3762674
Molecular FormulaC22H14ClNO2S
Molecular Weight391.88 g/mol
Exact Mass391.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Cl)cc2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C22H14ClNO2S/c23-15-10-12-16(13-11-15)27-21-19(22(25)26)17-8-4-5-9-18(17)24-20(21)14-6-2-1-3-7-14/h1-13H,(H,25,26)
InChIKeyXRMHHPBUOZINSS-UHFFFAOYSA-N
XLogP6.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.88
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid
CID 3722338
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 4068247
3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 90645721
4-methyl-2-phenyl-3-phenylsulfanylquinoline
CID 4685647
3-methyl-2-phenylquinoline-4-carboxylic acid;hydrochloride
CID 140991456
3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
CID 59799728
3-(dimethylamino)-2-phenylquinoline-4-carboxylic acid
CID 16643681
2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid
CID 16643824
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]ethyl]-3-methylquinoline-4-carboxamide
CID 4160455
3-amino-2-phenylquinoline-4-carboxamide
CID 140977990
2-(4-chlorophenyl)-3-methyl-N,N-di(propan-2-yl)quinoline-4-carboxamide
CID 3508293

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid (CID 3762674) is 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid is O=C(O)c1c(Sc2ccc(Cl)cc2)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid?
The InChIKey is XRMHHPBUOZINSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO2S/c23-15-10-12-16(13-11-15)27-21-19(22(25)26)17-8-4-5-9-18(17)24-20(21)14-6-2-1-3-7-14/h1-13H,(H,25,26).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid?
3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid has a molecular weight of 391.88 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 3762674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).