methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate

C18H16ClN3O3S — CID 5299832

IUPACmethyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N
InChIInChI=1S/C18H16ClN3O3S/c1-10-13(8-20)17(21-11(2)16(10)19)26-9-15(23)22-14-7-5-4-6-12(14)18(24)25-3/h4-7H,9H2,1-3H3,(H,22,23)
InChIKeyQAKALAFQCQTKDQ-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate (PubChem CID 5299832) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
PubChem CID5299832
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Namemethyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N
InChIInChI=1S/C18H16ClN3O3S/c1-10-13(8-20)17(21-11(2)16(10)19)26-9-15(23)22-14-7-5-4-6-12(14)18(24)25-3/h4-7H,9H2,1-3H3,(H,22,23)
InChIKeyQAKALAFQCQTKDQ-UHFFFAOYSA-N
XLogP3.74
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-Chloro-phenyl)-3-cyano-6-methyl-5-o-tolylcarbamoyl-pyridin-2-ylsulfanyl]-acetic acid methyl ester
CID 1928328
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
4-(Methoxymethyl)-6-methyl-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]thio}nicotinonitrile
CID 135472816
Benzyl ({3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]pyridin-2-yl}sulfanyl)acetate
CID 2331041
Methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
CID 24991111
Methyl 4-[({[4,6-dimethyl-3-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 16014785
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8267655
Ethyl 4-((((6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)acetyl)amino)benzoate
CID 3708228
N-(3-acetylphenyl)-2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanylacetamide
CID 1352246
3-({[(3-Cyano-4,5,6-trimethylpyridin-2-yl)thio]acetyl}amino)benzoic acid
CID 4198464
Ethyl 4-[2-(3-cyano-6-methyl-2-pyridylthio)acetylamino]benzoate
CID 4750065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate (CID 5299832) is methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N.
What is the InChIKey of methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is QAKALAFQCQTKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-10-13(8-20)17(21-11(2)16(10)19)26-9-15(23)22-14-7-5-4-6-12(14)18(24)25-3/h4-7H,9H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 389.86 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 5299832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).