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

C13H18BrNO4S — CID 120614838

IUPAC(2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1sc(C)c(Br)c1OC)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-4-5-6-8(13(17)18)15-12(16)11-10(19-3)9(14)7(2)20-11/h8H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyGXZXQNGEMKPIES-QMMMGPOBSA-N
MW364.26 g/mol
LogP3.20
Rot. Bonds7

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

(2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid (PubChem CID 120614838) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
PubChem CID120614838
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name(2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1sc(C)c(Br)c1OC)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-4-5-6-8(13(17)18)15-12(16)11-10(19-3)9(14)7(2)20-11/h8H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyGXZXQNGEMKPIES-QMMMGPOBSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031782
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 43630699
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
2-(methoxyamino)hexanoic acid
CID 103254320
(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
CID 120614500
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 97337438
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]hexanoic acid
CID 82032721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid (CID 120614838) is (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1sc(C)c(Br)c1OC)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The InChIKey is GXZXQNGEMKPIES-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-5-6-8(13(17)18)15-12(16)11-10(19-3)9(14)7(2)20-11/h8H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid?
(2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid has a molecular weight of 364.26 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).