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

C17H14N3O3S- — CID 4106841

IUPAC2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)[O-])n1
InChIInChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(13(10)8-18)24-9-15(21)20-14-6-4-3-5-12(14)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyJXEFSAMWNSQDOA-UHFFFAOYSA-M
MW340.38 g/mol
LogP1.66
Rot. Bonds5

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

2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate (PubChem CID 4106841) has the molecular formula C17H14N3O3S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
PubChem CID4106841
Molecular FormulaC17H14N3O3S-
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)[O-])n1
InChIInChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(13(10)8-18)24-9-15(21)20-14-6-4-3-5-12(14)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyJXEFSAMWNSQDOA-UHFFFAOYSA-M
XLogP1.66
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861459
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen
CID 158898943
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 29407449
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 40634088

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate (CID 4106841) is 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate is Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)[O-])n1.
What is the InChIKey of 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JXEFSAMWNSQDOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O3S/c1-10-7-11(2)19-16(13(10)8-18)24-9-15(21)20-14-6-4-3-5-12(14)17(22)23/h3-7H,9H2,1-2H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 340.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4106841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).