2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride

C17H14ClNO2S — CID 53423158

IUPAC2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride
SMILESCl.O=C(O)CSc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C17H13NO2S.ClH/c19-17(20)11-21-16-10-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16;/h1-10H,11H2,(H,19,20);1H
InChIKeyNANAYWLIAWAKPE-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.50
Rot. Bonds4

About 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride

2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride (PubChem CID 53423158) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride
PubChem CID53423158
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride
SMILESCl.O=C(O)CSc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C17H13NO2S.ClH/c19-17(20)11-21-16-10-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16;/h1-10H,11H2,(H,19,20);1H
InChIKeyNANAYWLIAWAKPE-UHFFFAOYSA-N
XLogP4.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid
CID 2772554
europium;2-phenylquinoline-4-carboxylic acid
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CID 167996008
N,N,2-trimethyl-3-(2-phenylquinolin-4-yl)propanamide;hydrochloride
CID 21283571
(2-phenylquinolin-4-yl)methanamine;hydrochloride
CID 82025622
deuterio-(2-phenylquinolin-4-yl)methanol
CID 88591215
N-(3-hydroxy-1-phenylpropyl)-2-phenylquinoline-4-carboxamide
CID 10714925
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
sodium 2-phenylquinoline-4-carboxylate
CID 23691042
sodium (2-phenylquinoline-4-carbonyl)azanide
CID 140991412
2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate
CID 7866960
2-phenylquinolin-4-amine;hydrochloride
CID 134690731

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride?
The IUPAC name of 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride (CID 53423158) is 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride.
What is the SMILES notation for 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride?
The canonical SMILES for 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride is Cl.O=C(O)CSc1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride?
The InChIKey is NANAYWLIAWAKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S.ClH/c19-17(20)11-21-16-10-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16;/h1-10H,11H2,(H,19,20);1H.
What are the key properties of 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride?
2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride has a molecular weight of 331.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylquinolin-4-yl)sulfanylacetic acid;hydrochloride is sourced from PubChem (CID 53423158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).