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

C32H24N4O3S — CID 21169240

IUPAC2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c(C#N)cc2C)cc1
InChIInChI=1S/C32H24N4O3S/c1-19-7-9-22(10-8-19)30-20(2)15-23(17-33)31(36-30)40-18-29(37)34-24-13-11-21(12-14-24)28-16-26(32(38)39)25-5-3-4-6-27(25)35-28/h3-16H,18H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyZQQIEDJTVLWCJQ-UHFFFAOYSA-N
MW544.64 g/mol
LogP6.88
Rot. Bonds7

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

2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21169240) has the molecular formula C32H24N4O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
PubChem CID21169240
Molecular FormulaC32H24N4O3S
Molecular Weight544.64 g/mol
Exact Mass544.16
IUPAC Name2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c(C#N)cc2C)cc1
InChIInChI=1S/C32H24N4O3S/c1-19-7-9-22(10-8-19)30-20(2)15-23(17-33)31(36-30)40-18-29(37)34-24-13-11-21(12-14-24)28-16-26(32(38)39)25-5-3-4-6-27(25)35-28/h3-16H,18H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyZQQIEDJTVLWCJQ-UHFFFAOYSA-N
XLogP6.88
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]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]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21171961
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-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 175299587
2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23099684
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 689229
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404
2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23101030
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3207775
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
N-(3-chloro-4-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1373542
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 5058447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21169240) is 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]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]acetyl]amino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid is Cc1ccc(-c2nc(SCC(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c(C#N)cc2C)cc1.
What is the InChIKey of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is ZQQIEDJTVLWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O3S/c1-19-7-9-22(10-8-19)30-20(2)15-23(17-33)31(36-30)40-18-29(37)34-24-13-11-21(12-14-24)28-16-26(32(38)39)25-5-3-4-6-27(25)35-28/h3-16H,18H2,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid?
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 6.88, 7 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]acetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21169240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).