N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C11H12N2OS — CID 79194597

IUPACN-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)NC#N)csc2C1
InChIInChI=1S/C11H12N2OS/c1-7-2-3-8-9(11(14)13-6-12)5-15-10(8)4-7/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyACPXGRFOIFPVDH-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.08
Rot. Bonds1

About N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 79194597) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID79194597
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC NameN-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)NC#N)csc2C1
InChIInChI=1S/C11H12N2OS/c1-7-2-3-8-9(11(14)13-6-12)5-15-10(8)4-7/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyACPXGRFOIFPVDH-UHFFFAOYSA-N
XLogP2.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
N-(3,3-dimethylcyclopentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 114550378
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103926498
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367

Frequently Asked Questions

What is the IUPAC name of N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 79194597) is N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)NC#N)csc2C1.
What is the InChIKey of N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ACPXGRFOIFPVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-7-2-3-8-9(11(14)13-6-12)5-15-10(8)4-7/h5,7H,2-4H2,1H3,(H,13,14).
What are the key properties of N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 220.30 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79194597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).