2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid

C10H12BrNO4S — CID 119171836

IUPAC2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid
SMILESCOc1c(C(=O)N(C)CC(=O)O)sc(C)c1Br
InChIInChI=1S/C10H12BrNO4S/c1-5-7(11)8(16-3)9(17-5)10(15)12(2)4-6(13)14/h4H2,1-3H3,(H,13,14)
InChIKeyNLMMNBIKDIOHJS-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.98
Rot. Bonds4

About 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid

2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid (PubChem CID 119171836) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid
PubChem CID119171836
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid
SMILESCOc1c(C(=O)N(C)CC(=O)O)sc(C)c1Br
InChIInChI=1S/C10H12BrNO4S/c1-5-7(11)8(16-3)9(17-5)10(15)12(2)4-6(13)14/h4H2,1-3H3,(H,13,14)
InChIKeyNLMMNBIKDIOHJS-UHFFFAOYSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-hydroxy-3-methoxy-5-methylthiophene-2-carboxamide
CID 130778418
6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 119219722
4-bromo-3-methoxy-N,5-dimethylthiophene-2-carboxamide
CID 69113007
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
2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119252780
1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 119166113
4-bromo-N-[(2-hydroxycyclopentyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide
CID 111471513
3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254521
2-[methyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 43241821
(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119399033
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid (CID 119171836) is 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid is COc1c(C(=O)N(C)CC(=O)O)sc(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid?
The InChIKey is NLMMNBIKDIOHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-5-7(11)8(16-3)9(17-5)10(15)12(2)4-6(13)14/h4H2,1-3H3,(H,13,14).
What are the key properties of 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid?
2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid has a molecular weight of 322.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 119171836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).