2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C11H15NO4S2 — CID 82096771

IUPAC2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(sc(NS(C)(=O)=O)c2C(=O)O)C1
InChIInChI=1S/C11H15NO4S2/c1-6-3-4-7-8(5-6)17-10(9(7)11(13)14)12-18(2,15)16/h6,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyZUZFSVHEXOQUFW-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.94
Rot. Bonds3

About 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 82096771) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID82096771
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(sc(NS(C)(=O)=O)c2C(=O)O)C1
InChIInChI=1S/C11H15NO4S2/c1-6-3-4-7-8(5-6)17-10(9(7)11(13)14)12-18(2,15)16/h6,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyZUZFSVHEXOQUFW-UHFFFAOYSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705896
(1S,6R)-6-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521552
(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8505546
methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203350
2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270834
(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8505601
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 82096771) is 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC1CCc2c(sc(NS(C)(=O)=O)c2C(=O)O)C1.
What is the InChIKey of 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZUZFSVHEXOQUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-6-3-4-7-8(5-6)17-10(9(7)11(13)14)12-18(2,15)16/h6,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 82096771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).