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

C15H19NO3S — CID 107000334

IUPAC2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CC1C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C15H19NO3S/c1-15(2)7-9(15)12(17)16-13-11(14(18)19)8-5-3-4-6-10(8)20-13/h9H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRABXHRVJVOVNCQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.31
Rot. Bonds3

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

2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 107000334) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID107000334
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CC1C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C15H19NO3S/c1-15(2)7-9(15)12(17)16-13-11(14(18)19)8-5-3-4-6-10(8)20-13/h9H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRABXHRVJVOVNCQ-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
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-methylthiolane-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 81456398
2-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175836426
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
N-methyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68909831
2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 62677242
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860432
2-[(6-oxopiperidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83192324
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 107000334) is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC1(C)CC1C(=O)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is RABXHRVJVOVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2)7-9(15)12(17)16-13-11(14(18)19)8-5-3-4-6-10(8)20-13/h9H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 107000334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).