3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide

C16H18N2OS — CID 107113235

IUPAC3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NC3CC=CCC3)sc12
InChIInChI=1S/C16H18N2OS/c1-10-6-5-9-12-13(17)15(20-14(10)12)16(19)18-11-7-3-2-4-8-11/h2-3,5-6,9,11H,4,7-8,17H2,1H3,(H,18,19)
InChIKeyPBNYXUNPLHRNFH-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.63
Rot. Bonds2

About 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide

3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107113235) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide
PubChem CID107113235
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NC3CC=CCC3)sc12
InChIInChI=1S/C16H18N2OS/c1-10-6-5-9-12-13(17)15(20-14(10)12)16(19)18-11-7-3-2-4-8-11/h2-3,5-6,9,11H,4,7-8,17H2,1H3,(H,18,19)
InChIKeyPBNYXUNPLHRNFH-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-7-methyl-N-(2-methylcyclopropyl)-1-benzothiophene-2-carboxamide
CID 107113001
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
N-cyclohex-3-en-1-yl-2-fluoro-3-methylbenzamide
CID 80712236
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840
3-amino-N-(1-cyclopropylpropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113119
3-amino-7-methyl-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112796
3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112859
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-N-(5-hydroxypentyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107323888
3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964
3-amino-7-methyl-N-(3-methyloxolan-3-yl)-1-benzothiophene-2-carboxamide
CID 107113606
3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112776

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide (CID 107113235) is 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)NC3CC=CCC3)sc12.
What is the InChIKey of 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is PBNYXUNPLHRNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10-6-5-9-12-13(17)15(20-14(10)12)16(19)18-11-7-3-2-4-8-11/h2-3,5-6,9,11H,4,7-8,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107113235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).