N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H20N2O2S2 — CID 1202853

IUPACN-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O2S2/c1-13-7-2-4-9-15(13)22-20(25)18-14-8-3-5-10-16(14)27-21(18)23-19(24)17-11-6-12-26-17/h2,4,6-7,9,11-12H,3,5,8,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyWHSMHNUHSHLCHB-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.50
Rot. Bonds4

About N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1202853) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1202853
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O2S2/c1-13-7-2-4-9-15(13)22-20(25)18-14-8-3-5-10-16(14)27-21(18)23-19(24)17-11-6-12-26-17/h2,4,6-7,9,11-12H,3,5,8,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyWHSMHNUHSHLCHB-UHFFFAOYSA-N
XLogP5.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-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

N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4740471
2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7746094
(1S,6S)-6-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528421
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
2-acetamido-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4027172
N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55380644
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1202853) is N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2.
What is the InChIKey of N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WHSMHNUHSHLCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-13-7-2-4-9-15(13)22-20(25)18-14-8-3-5-10-16(14)27-21(18)23-19(24)17-11-6-12-26-17/h2,4,6-7,9,11-12H,3,5,8,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1202853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).