2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H24N2O4S2 — CID 18561001

IUPAC2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C20H24N2O4S2/c1-13-8-9-15-16(12-13)27-20(18(15)19(24)21-2)22-17(23)10-11-28(25,26)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAHDGWJHQIOWEQM-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.04
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18561001) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18561001
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C20H24N2O4S2/c1-13-8-9-15-16(12-13)27-20(18(15)19(24)21-2)22-17(23)10-11-28(25,26)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAHDGWJHQIOWEQM-UHFFFAOYSA-N
XLogP3.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[3-(benzenesulfonyl)propanoylamino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195562
N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918363
(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474877
(6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41140023
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928
(6S)-2-[(2-methoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474919
(6R)-2-[(4-acetylbenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474848
(6R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474868
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
(6S)-2-[(4-fluorobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474817
4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 16800242

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18561001) is 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCC(C)C2.
What is the InChIKey of 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AHDGWJHQIOWEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-13-8-9-15-16(12-13)27-20(18(15)19(24)21-2)22-17(23)10-11-28(25,26)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18561001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).