N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide

C13H12N2OS — CID 60966657

IUPACN-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C#N)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H12N2OS/c1-13(2,8-14)15-12(16)11-7-9-5-3-4-6-10(9)17-11/h3-7H,1-2H3,(H,15,16)
InChIKeyXVKYDUSATUQHRT-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.93
Rot. Bonds2

About N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide

N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 60966657) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID60966657
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC NameN-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C#N)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H12N2OS/c1-13(2,8-14)15-12(16)11-7-9-5-3-4-6-10(9)17-11/h3-7H,1-2H3,(H,15,16)
InChIKeyXVKYDUSATUQHRT-UHFFFAOYSA-N
XLogP2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 113372729
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide
CID 107867741
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 63931473
2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142772580
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide (CID 60966657) is N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)(C#N)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is XVKYDUSATUQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-13(2,8-14)15-12(16)11-7-9-5-3-4-6-10(9)17-11/h3-7H,1-2H3,(H,15,16).
What are the key properties of N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide?
N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 244.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60966657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).