4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid

C23H18ClN3O4S — CID 23858840

IUPAC4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-c2ccc(C#N)c(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)n2)cc1
InChIInChI=1S/C23H18ClN3O4S/c1-13(21(28)26-20-11-15(23(29)30)5-9-18(20)24)32-22-16(12-25)6-10-19(27-22)14-3-7-17(31-2)8-4-14/h3-11,13H,1-2H3,(H,26,28)(H,29,30)
InChIKeySVXKHNLHRUOCIX-UHFFFAOYSA-N
MW467.93 g/mol
LogP5.10
Rot. Bonds7

About 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid

4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 23858840) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
PubChem CID23858840
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-c2ccc(C#N)c(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)n2)cc1
InChIInChI=1S/C23H18ClN3O4S/c1-13(21(28)26-20-11-15(23(29)30)5-9-18(20)24)32-22-16(12-25)6-10-19(27-22)14-3-7-17(31-2)8-4-14/h3-11,13H,1-2H3,(H,26,28)(H,29,30)
InChIKeySVXKHNLHRUOCIX-UHFFFAOYSA-N
XLogP5.10
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid with MolForge

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Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23743382
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772557
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 23801702
N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 25038433
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942669
3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23743386
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23998385
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23772514
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (CID 23858840) is 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is COc1ccc(-c2ccc(C#N)c(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)n2)cc1.
What is the InChIKey of 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is SVXKHNLHRUOCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-13(21(28)26-20-11-15(23(29)30)5-9-18(20)24)32-22-16(12-25)6-10-19(27-22)14-3-7-17(31-2)8-4-14/h3-11,13H,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 467.93 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23858840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).