4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid

C14H19NO3S — CID 43239230

IUPAC4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
SMILESCC1CCc2c(C(=O)NCCCC(=O)O)csc2C1
InChIInChI=1S/C14H19NO3S/c1-9-4-5-10-11(8-19-12(10)7-9)14(18)15-6-2-3-13(16)17/h8-9H,2-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyLZVPWHMKLMIYHV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.47
Rot. Bonds5

About 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid

4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid (PubChem CID 43239230) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
PubChem CID43239230
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
SMILESCC1CCc2c(C(=O)NCCCC(=O)O)csc2C1
InChIInChI=1S/C14H19NO3S/c1-9-4-5-10-11(8-19-12(10)7-9)14(18)15-6-2-3-13(16)17/h8-9H,2-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyLZVPWHMKLMIYHV-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
4-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]pentanoic acid
CID 62041564
3-methoxy-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103153318
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
6-methyl-N-(2-piperidin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119558506
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
N-[(3-hydroxycyclopentyl)methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103280717
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid (CID 43239230) is 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid is CC1CCc2c(C(=O)NCCCC(=O)O)csc2C1.
What is the InChIKey of 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?
The InChIKey is LZVPWHMKLMIYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-4-5-10-11(8-19-12(10)7-9)14(18)15-6-2-3-13(16)17/h8-9H,2-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43239230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).