3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid

C15H21NO3S — CID 43467845

IUPAC3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)c1cc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-15(2,3)12(14(18)19)16-13(17)11-8-9-6-4-5-7-10(9)20-11/h8,12H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOXIOJEOEUPLDCT-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.86
Rot. Bonds3

About 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid

3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid (PubChem CID 43467845) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
PubChem CID43467845
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)c1cc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-15(2,3)12(14(18)19)16-13(17)11-8-9-6-4-5-7-10(9)20-11/h8,12H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOXIOJEOEUPLDCT-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 43467846
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid (CID 43467845) is 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid is CC(C)(C)C(NC(=O)c1cc2c(s1)CCCC2)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The InChIKey is OXIOJEOEUPLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)12(14(18)19)16-13(17)11-8-9-6-4-5-7-10(9)20-11/h8,12H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 43467845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).