N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C19H17N3OS — CID 51098170

IUPACN-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(CCC#N)Cc2cccnc2)sc2ccccc12
InChIInChI=1S/C19H17N3OS/c1-14-16-7-2-3-8-17(16)24-18(14)19(23)22(11-5-9-20)13-15-6-4-10-21-12-15/h2-4,6-8,10,12H,5,11,13H2,1H3
InChIKeyQTNNKBKWWPCHJZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.16
Rot. Bonds5

About N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 51098170) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID51098170
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC NameN-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(CCC#N)Cc2cccnc2)sc2ccccc12
InChIInChI=1S/C19H17N3OS/c1-14-16-7-2-3-8-17(16)24-18(14)19(23)22(11-5-9-20)13-15-6-4-10-21-12-15/h2-4,6-8,10,12H,5,11,13H2,1H3
InChIKeyQTNNKBKWWPCHJZ-UHFFFAOYSA-N
XLogP4.16
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-cyanoethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 62792882
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 78821809
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-4-phenyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-2-carboxamide
CID 71999371
N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 51098170) is N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N(CCC#N)Cc2cccnc2)sc2ccccc12.
What is the InChIKey of N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QTNNKBKWWPCHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-14-16-7-2-3-8-17(16)24-18(14)19(23)22(11-5-9-20)13-15-6-4-10-21-12-15/h2-4,6-8,10,12H,5,11,13H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51098170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).