N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide

C18H19N3O3S — CID 44775933

IUPACN-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide
SMILESCOc1ccc(OC)c(Sc2ncccc2C(=O)N(C)CCC#N)c1
InChIInChI=1S/C18H19N3O3S/c1-21(11-5-9-19)18(22)14-6-4-10-20-17(14)25-16-12-13(23-2)7-8-15(16)24-3/h4,6-8,10,12H,5,11H2,1-3H3
InChIKeySXRCDMVKTVSZLR-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.24
Rot. Bonds7

About N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide

N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide (PubChem CID 44775933) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide
PubChem CID44775933
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide
SMILESCOc1ccc(OC)c(Sc2ncccc2C(=O)N(C)CCC#N)c1
InChIInChI=1S/C18H19N3O3S/c1-21(11-5-9-19)18(22)14-6-4-10-20-17(14)25-16-12-13(23-2)7-8-15(16)24-3/h4,6-8,10,12H,5,11H2,1-3H3
InChIKeySXRCDMVKTVSZLR-UHFFFAOYSA-N
XLogP3.24
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide (CID 44775933) is N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide is COc1ccc(OC)c(Sc2ncccc2C(=O)N(C)CCC#N)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide?
The InChIKey is SXRCDMVKTVSZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-21(11-5-9-19)18(22)14-6-4-10-20-17(14)25-16-12-13(23-2)7-8-15(16)24-3/h4,6-8,10,12H,5,11H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide?
N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 44775933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).