2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid

C30H28N2O3S — CID 23099739

IUPAC2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(NC(=O)C(SC3CCCCC3)c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C30H28N2O3S/c33-29(28(21-9-3-1-4-10-21)36-23-11-5-2-6-12-23)31-22-17-15-20(16-18-22)27-19-25(30(34)35)24-13-7-8-14-26(24)32-27/h1,3-4,7-10,13-19,23,28H,2,5-6,11-12H2,(H,31,33)(H,34,35)
InChIKeyYMHDJBVFYYSNEK-UHFFFAOYSA-N
MW496.63 g/mol
LogP7.35
Rot. Bonds7

About 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid

2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 23099739) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid
PubChem CID23099739
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC Name2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(NC(=O)C(SC3CCCCC3)c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C30H28N2O3S/c33-29(28(21-9-3-1-4-10-21)36-23-11-5-2-6-12-23)31-22-17-15-20(16-18-22)27-19-25(30(34)35)24-13-7-8-14-26(24)32-27/h1,3-4,7-10,13-19,23,28H,2,5-6,11-12H2,(H,31,33)(H,34,35)
InChIKeyYMHDJBVFYYSNEK-UHFFFAOYSA-N
XLogP7.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21171961
2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172012
4-(4-carboxyquinolin-2-yl)phenolate
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2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654
2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172984
N-[4-[4-(pyrrolidine-1-carbonyl)quinolin-2-yl]phenyl]acetamide
CID 50816149
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23099684
2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173159
2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid (CID 23099739) is 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(NC(=O)C(SC3CCCCC3)c3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is YMHDJBVFYYSNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c33-29(28(21-9-3-1-4-10-21)36-23-11-5-2-6-12-23)31-22-17-15-20(16-18-22)27-19-25(30(34)35)24-13-7-8-14-26(24)32-27/h1,3-4,7-10,13-19,23,28H,2,5-6,11-12H2,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid?
2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23099739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).