4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid

C17H15N3O3S — CID 2393766

IUPAC4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(14(10)8-18)24-9-15(21)20-13-5-3-12(4-6-13)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPOOIMJUKNIJCDY-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.00
Rot. Bonds5

About 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2393766) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2393766
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(14(10)8-18)24-9-15(21)20-13-5-3-12(4-6-13)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPOOIMJUKNIJCDY-UHFFFAOYSA-N
XLogP3.00
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 25045368
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 5302651

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (CID 2393766) is 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is POOIMJUKNIJCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(14(10)8-18)24-9-15(21)20-13-5-3-12(4-6-13)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2393766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).