6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid

C13H18BrNO4S — CID 119219722

IUPAC6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCOc1c(C(=O)NCCCCCC(=O)O)sc(C)c1Br
InChIInChI=1S/C13H18BrNO4S/c1-8-10(14)11(19-2)12(20-8)13(18)15-7-5-3-4-6-9(16)17/h3-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGOLUFWCTINMBJY-UHFFFAOYSA-N
MW364.26 g/mol
LogP3.20
Rot. Bonds8

About 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid

6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid (PubChem CID 119219722) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
PubChem CID119219722
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCOc1c(C(=O)NCCCCCC(=O)O)sc(C)c1Br
InChIInChI=1S/C13H18BrNO4S/c1-8-10(14)11(19-2)12(20-8)13(18)15-7-5-3-4-6-9(16)17/h3-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGOLUFWCTINMBJY-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methoxy-5-methyl-N-[3-(methylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 119434344
4-bromo-N-(3-hydroxybutyl)-3-methoxy-5-methylthiophene-2-carboxamide
CID 111470223
4-bromo-N-hydroxy-3-methoxy-5-methylthiophene-2-carboxamide
CID 130778418
2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119252780
6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid
CID 120522496
2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid
CID 119171836
3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254521
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
4-bromo-N-[(2-hydroxycyclopentyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide
CID 111471513
7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
CID 119350764
7-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]heptanoic acid
CID 43092885

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid (CID 119219722) is 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid is COc1c(C(=O)NCCCCCC(=O)O)sc(C)c1Br.
What is the InChIKey of 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The InChIKey is GOLUFWCTINMBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-8-10(14)11(19-2)12(20-8)13(18)15-7-5-3-4-6-9(16)17/h3-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid has a molecular weight of 364.26 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 119219722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).