3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid

C20H21N3O3S — CID 21233167

IUPAC3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCC(C)Cc1ccc(C#N)c(SCCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H21N3O3S/c1-13(2)10-17-7-6-15(12-21)19(23-17)27-9-8-18(24)22-16-5-3-4-14(11-16)20(25)26/h3-7,11,13H,8-10H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyJVJKSIKRDHHXTQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.97
Rot. Bonds8

About 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid

3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 21233167) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
PubChem CID21233167
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCC(C)Cc1ccc(C#N)c(SCCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H21N3O3S/c1-13(2)10-17-7-6-15(12-21)19(23-17)27-9-8-18(24)22-16-5-3-4-14(11-16)20(25)26/h3-7,11,13H,8-10H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyJVJKSIKRDHHXTQ-UHFFFAOYSA-N
XLogP3.97
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 23804271
ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23973268
N-(3-chlorophenyl)-3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]propanamide
CID 23775152
3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23746060
3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23746182
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 23973238
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23833035
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23889387
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380
3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 23746022

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (CID 21233167) is 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is CC(C)Cc1ccc(C#N)c(SCCC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is JVJKSIKRDHHXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(2)10-17-7-6-15(12-21)19(23-17)27-9-8-18(24)22-16-5-3-4-14(11-16)20(25)26/h3-7,11,13H,8-10H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 21233167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).