2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C14H19NO4S — CID 103018181

IUPAC2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C14H19NO4S/c1-14(2,19-3)13(18)15-11-10(12(16)17)8-6-4-5-7-9(8)20-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyHSXAZKXVELSVHE-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.69
Rot. Bonds4

About 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 103018181) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID103018181
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C14H19NO4S/c1-14(2,19-3)13(18)15-11-10(12(16)17)8-6-4-5-7-9(8)20-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyHSXAZKXVELSVHE-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 62677242
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
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
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681974
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 107000334
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865703

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 103018181) is 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is HSXAZKXVELSVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,19-3)13(18)15-11-10(12(16)17)8-6-4-5-7-9(8)20-11/h4-7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 103018181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).