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

C15H21NO3S — CID 62677242

IUPAC2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C15H21NO3S/c1-4-15(2,3)14(19)16-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h4-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHPLGUFYWVKLZLC-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.70
Rot. Bonds4

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

2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 62677242) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID62677242
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C15H21NO3S/c1-4-15(2,3)14(19)16-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h4-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHPLGUFYWVKLZLC-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865703
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 115949213
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866070
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 107000334
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
2-[(2-methylthiolane-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 81456398
propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3299512

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 62677242) is 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CCC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is HPLGUFYWVKLZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-15(2,3)14(19)16-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h4-8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 62677242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).