N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide

C18H21NOS — CID 101152289

IUPACN-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide
SMILESCC1=CC(NC(=O)c2cc3ccccc3s2)CC(C)(C)C1
InChIInChI=1S/C18H21NOS/c1-12-8-14(11-18(2,3)10-12)19-17(20)16-9-13-6-4-5-7-15(13)21-16/h4-9,14H,10-11H2,1-3H3,(H,19,20)
InChIKeyLWLXBSHLLPQRFH-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.77
Rot. Bonds2

About N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide

N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide (PubChem CID 101152289) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide
PubChem CID101152289
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide
SMILESCC1=CC(NC(=O)c2cc3ccccc3s2)CC(C)(C)C1
InChIInChI=1S/C18H21NOS/c1-12-8-14(11-18(2,3)10-12)19-17(20)16-9-13-6-4-5-7-15(13)21-16/h4-9,14H,10-11H2,1-3H3,(H,19,20)
InChIKeyLWLXBSHLLPQRFH-UHFFFAOYSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzothiophene-2-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66254333
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
N-(2-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 106995225
N-[(3R,4S)-4-ethoxyoxolan-3-yl]-1-benzothiophene-2-carboxamide
CID 133121701
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 62525440
N-[2-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119609795
N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide
CID 176557940
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
N-[4-(cyclopropylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 51300035
(1-benzothiophene-2-carbonylamino)urea
CID 57488392

Frequently Asked Questions

What is the IUPAC name of N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide (CID 101152289) is N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide is CC1=CC(NC(=O)c2cc3ccccc3s2)CC(C)(C)C1.
What is the InChIKey of N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is LWLXBSHLLPQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-12-8-14(11-18(2,3)10-12)19-17(20)16-9-13-6-4-5-7-15(13)21-16/h4-9,14H,10-11H2,1-3H3,(H,19,20).
What are the key properties of N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide?
N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 101152289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).