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

C13H17NO3S — CID 759988

IUPAC2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C13H17NO3S/c1-7(2)11(15)14-12-10(13(16)17)8-5-3-4-6-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyULJGUGMJUHAPRS-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.92
Rot. Bonds3

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

2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 759988) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID759988
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C13H17NO3S/c1-7(2)11(15)14-12-10(13(16)17)8-5-3-4-6-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyULJGUGMJUHAPRS-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 107000334
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 62677242
2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 102921381
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 759988) is 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ULJGUGMJUHAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-7(2)11(15)14-12-10(13(16)17)8-5-3-4-6-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 759988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).