N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H21N3OS — CID 60589686

IUPACN-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)N(CCC#N)Cc3cccnc3)cc2C1
InChIInChI=1S/C19H21N3OS/c1-14-5-6-17-16(10-14)11-18(24-17)19(23)22(9-3-7-20)13-15-4-2-8-21-12-15/h2,4,8,11-12,14H,3,5-6,9-10,13H2,1H3
InChIKeyCQPBQXDJPYCBME-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.82
Rot. Bonds5

About N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60589686) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60589686
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)N(CCC#N)Cc3cccnc3)cc2C1
InChIInChI=1S/C19H21N3OS/c1-14-5-6-17-16(10-14)11-18(24-17)19(23)22(9-3-7-20)13-15-4-2-8-21-12-15/h2,4,8,11-12,14H,3,5-6,9-10,13H2,1H3
InChIKeyCQPBQXDJPYCBME-UHFFFAOYSA-N
XLogP3.82
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
2-amino-N-(2-cyanoethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 62792882
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 78803583
N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 51098170
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46420836
(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146101193
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46587135
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99157401
N-[2-(dimethylamino)ethyl]-6-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86824285

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60589686) is N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)N(CCC#N)Cc3cccnc3)cc2C1.
What is the InChIKey of N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CQPBQXDJPYCBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-5-6-17-16(10-14)11-18(24-17)19(23)22(9-3-7-20)13-15-4-2-8-21-12-15/h2,4,8,11-12,14H,3,5-6,9-10,13H2,1H3.
What are the key properties of N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60589686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).