N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H16ClNOS — CID 113238614

IUPACN-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=C(Cl)CNC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C13H16ClNOS/c1-8-3-4-10-11(7-17-12(10)5-8)13(16)15-6-9(2)14/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyZCRVUTKGMVPTHC-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.36
Rot. Bonds3

About N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 113238614) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID113238614
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=C(Cl)CNC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C13H16ClNOS/c1-8-3-4-10-11(7-17-12(10)5-8)13(16)15-6-9(2)14/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyZCRVUTKGMVPTHC-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55332814
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
N-[(3-hydroxycyclopentyl)methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103280717
(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694776
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 113238614) is N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=C(Cl)CNC(=O)c1csc2c1CCC(C)C2.
What is the InChIKey of N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZCRVUTKGMVPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-8-3-4-10-11(7-17-12(10)5-8)13(16)15-6-9(2)14/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 269.80 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 113238614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).