N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide

C19H17N3OS — CID 4552301

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide
SMILESCc1c(C#N)c(NC(=O)c2cccs2)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H17N3OS/c1-13-14(2)22(12-15-7-4-3-5-8-15)18(16(13)11-20)21-19(23)17-9-6-10-24-17/h3-10H,12H2,1-2H3,(H,21,23)
InChIKeyCCENXFDJATYSKX-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.34
Rot. Bonds4

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide (PubChem CID 4552301) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide
PubChem CID4552301
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide
SMILESCc1c(C#N)c(NC(=O)c2cccs2)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H17N3OS/c1-13-14(2)22(12-15-7-4-3-5-8-15)18(16(13)11-20)21-19(23)17-9-6-10-24-17/h3-10H,12H2,1-2H3,(H,21,23)
InChIKeyCCENXFDJATYSKX-UHFFFAOYSA-N
XLogP4.34
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 27268778
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27265237
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]thiophene-2-carboxamide
CID 1484949
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 24521775
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 46646930
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide
CID 112798408
2-[4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 24507362
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24521100

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide (CID 4552301) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide is Cc1c(C#N)c(NC(=O)c2cccs2)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide?
The InChIKey is CCENXFDJATYSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13-14(2)22(12-15-7-4-3-5-8-15)18(16(13)11-20)21-19(23)17-9-6-10-24-17/h3-10H,12H2,1-2H3,(H,21,23).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 4552301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).