3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid

C25H20ClN5O3S — CID 23830312

IUPAC3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H20ClN5O3S/c1-3-20(23(32)30-19-10-15(25(33)34)8-9-18(19)26)35-24-17(12-28)21(16(11-27)22(29)31-24)14-6-4-13(2)5-7-14/h4-10,20H,3H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)
InChIKeyTXGYADZYCVDJLP-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.24
Rot. Bonds7

About 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid

3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid (PubChem CID 23830312) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
PubChem CID23830312
Molecular FormulaC25H20ClN5O3S
Molecular Weight505.99 g/mol
Exact Mass505.10
IUPAC Name3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H20ClN5O3S/c1-3-20(23(32)30-19-10-15(25(33)34)8-9-18(19)26)35-24-17(12-28)21(16(11-27)22(29)31-24)14-6-4-13(2)5-7-14/h4-10,20H,3H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)
InChIKeyTXGYADZYCVDJLP-UHFFFAOYSA-N
XLogP5.24
TPSA152.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23743386
2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23743163
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
CID 23998210
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23772514
(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 125117590
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998214
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
CID 23998186
N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 23970396
2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 23942481
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)butanamide
CID 23742417

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid (CID 23830312) is 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid is CCC(Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid?
The InChIKey is TXGYADZYCVDJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-3-20(23(32)30-19-10-15(25(33)34)8-9-18(19)26)35-24-17(12-28)21(16(11-27)22(29)31-24)14-6-4-13(2)5-7-14/h4-10,20H,3H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34).
What are the key properties of 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid?
3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid has a molecular weight of 505.99 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 23830312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).