N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H16N2OS — CID 63821600

IUPACN-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#CC(NC(=O)c1cc2c(s1)CCCC2)C1CC1
InChIInChI=1S/C14H16N2OS/c15-8-11(9-5-6-9)16-14(17)13-7-10-3-1-2-4-12(10)18-13/h7,9,11H,1-6H2,(H,16,17)
InChIKeyFXMJQGITKXEBEW-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.66
Rot. Bonds3

About N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 63821600) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID63821600
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameN-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#CC(NC(=O)c1cc2c(s1)CCCC2)C1CC1
InChIInChI=1S/C14H16N2OS/c15-8-11(9-5-6-9)16-14(17)13-7-10-3-1-2-4-12(10)18-13/h7,9,11H,1-6H2,(H,16,17)
InChIKeyFXMJQGITKXEBEW-UHFFFAOYSA-N
XLogP2.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61120456
3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
CID 81362400
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 77038794
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 56515138
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122

Frequently Asked Questions

What is the IUPAC name of N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 63821600) is N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is N#CC(NC(=O)c1cc2c(s1)CCCC2)C1CC1.
What is the InChIKey of N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is FXMJQGITKXEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-8-11(9-5-6-9)16-14(17)13-7-10-3-1-2-4-12(10)18-13/h7,9,11H,1-6H2,(H,16,17).
What are the key properties of N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 63821600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).