2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C38H28N4O3S — CID 21171961

IUPAC2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCc1ccc(-c2nc(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)c(C#N)cc2C)cc1
InChIInChI=1S/C38H28N4O3S/c1-23-12-14-26(15-13-23)34-24(2)20-28(22-39)37(42-34)46-35(27-8-4-3-5-9-27)36(43)40-29-18-16-25(17-19-29)33-21-31(38(44)45)30-10-6-7-11-32(30)41-33/h3-21,35H,1-2H3,(H,40,43)(H,44,45)
InChIKeyZZVIOQXDFSIMPZ-UHFFFAOYSA-N
MW620.73 g/mol
LogP8.62
Rot. Bonds8

About 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21171961) has the molecular formula C38H28N4O3S and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
PubChem CID21171961
Molecular FormulaC38H28N4O3S
Molecular Weight620.73 g/mol
Exact Mass620.19
IUPAC Name2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCc1ccc(-c2nc(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)c(C#N)cc2C)cc1
InChIInChI=1S/C38H28N4O3S/c1-23-12-14-26(15-13-23)34-24(2)20-28(22-39)37(42-34)46-35(27-8-4-3-5-9-27)36(43)40-29-18-16-25(17-19-29)33-21-31(38(44)45)30-10-6-7-11-32(30)41-33/h3-21,35H,1-2H3,(H,40,43)(H,44,45)
InChIKeyZZVIOQXDFSIMPZ-UHFFFAOYSA-N
XLogP8.62
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21169240
2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172012
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-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
CID 23101061
2-[4-[(2-cyclohexylsulfanyl-2-phenylacetyl)amino]phenyl]quinoline-4-carboxylic acid
CID 23099739
2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21168725
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
2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23100867
2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173237
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
N-(4-acetamidophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4863526
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21171961) is 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is Cc1ccc(-c2nc(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)c(C#N)cc2C)cc1.
What is the InChIKey of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is ZZVIOQXDFSIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O3S/c1-23-12-14-26(15-13-23)34-24(2)20-28(22-39)37(42-34)46-35(27-8-4-3-5-9-27)36(43)40-29-18-16-25(17-19-29)33-21-31(38(44)45)30-10-6-7-11-32(30)41-33/h3-21,35H,1-2H3,(H,40,43)(H,44,45).
What are the key properties of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 620.73 g/mol, XLogP of 8.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21171961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).