2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid

C29H26N4O3S — CID 23101061

IUPAC2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCCCCc1ccc(C#N)c(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)n1
InChIInChI=1S/C29H26N4O3S/c1-3-4-7-21-15-12-20(17-30)28(32-21)37-18(2)27(34)31-22-13-10-19(11-14-22)26-16-24(29(35)36)23-8-5-6-9-25(23)33-26/h5-6,8-16,18H,3-4,7H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyDLDXOMMMWJVWME-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.33
Rot. Bonds9

About 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 23101061) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
PubChem CID23101061
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCCCCc1ccc(C#N)c(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)n1
InChIInChI=1S/C29H26N4O3S/c1-3-4-7-21-15-12-20(17-30)28(32-21)37-18(2)27(34)31-22-13-10-19(11-14-22)26-16-24(29(35)36)23-8-5-6-9-25(23)33-26/h5-6,8-16,18H,3-4,7H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyDLDXOMMMWJVWME-UHFFFAOYSA-N
XLogP6.33
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide
CID 23886607
2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21168725
N-(4-acetamidophenyl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanamide
CID 23998194
2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172012
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21171961
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25044931
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23743382
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21169240
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23743217
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid (CID 23101061) is 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid is CCCCc1ccc(C#N)c(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is DLDXOMMMWJVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-3-4-7-21-15-12-20(17-30)28(32-21)37-18(2)27(34)31-22-13-10-19(11-14-22)26-16-24(29(35)36)23-8-5-6-9-25(23)33-26/h5-6,8-16,18H,3-4,7H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 510.62 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23101061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).