3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid

C18H17N3O3S — CID 4198464

IUPAC3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c(C#N)c(C)c1C
InChIInChI=1S/C18H17N3O3S/c1-10-11(2)15(8-19)17(20-12(10)3)25-9-16(22)21-14-6-4-5-13(7-14)18(23)24/h4-7H,9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXCDMVVTWHHYHBQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.31
Rot. Bonds5

About 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid

3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 4198464) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID4198464
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c(C#N)c(C)c1C
InChIInChI=1S/C18H17N3O3S/c1-10-11(2)15(8-19)17(20-12(10)3)25-9-16(22)21-14-6-4-5-13(7-14)18(23)24/h4-7H,9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXCDMVVTWHHYHBQ-UHFFFAOYSA-N
XLogP3.31
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (CID 4198464) is 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is Cc1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c(C#N)c(C)c1C.
What is the InChIKey of 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is XCDMVVTWHHYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-11(2)15(8-19)17(20-12(10)3)25-9-16(22)21-14-6-4-5-13(7-14)18(23)24/h4-7H,9H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4198464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).