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

C14H19NO4S — CID 66003512

IUPAC3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCC(O)(CNC(=O)c1cc2c(s1)CCCC2)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-14(19,7-12(16)17)8-15-13(18)11-6-9-4-2-3-5-10(9)20-11/h6,19H,2-5,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeySUUKIVZNXYUMRY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.58
Rot. Bonds5

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

3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid (PubChem CID 66003512) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
PubChem CID66003512
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCC(O)(CNC(=O)c1cc2c(s1)CCCC2)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-14(19,7-12(16)17)8-15-13(18)11-6-9-4-2-3-5-10(9)20-11/h6,19H,2-5,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeySUUKIVZNXYUMRY-UHFFFAOYSA-N
XLogP1.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103840208
N-(2-hydroxy-2-methylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 103713134
N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115364958
N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-2-carboxamide
CID 155770296
N-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111698223
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111458582
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid (CID 66003512) is 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid is CC(O)(CNC(=O)c1cc2c(s1)CCCC2)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The InChIKey is SUUKIVZNXYUMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(19,7-12(16)17)8-15-13(18)11-6-9-4-2-3-5-10(9)20-11/h6,19H,2-5,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 66003512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).