2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid

C14H20BrNO4S — CID 119252780

IUPAC2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCOc1c(C(=O)NCC(CC(C)C)C(=O)O)sc(C)c1Br
InChIInChI=1S/C14H20BrNO4S/c1-7(2)5-9(14(18)19)6-16-13(17)12-11(20-4)10(15)8(3)21-12/h7,9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyMZMDRKOKRBMYIP-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.30
Rot. Bonds7

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

2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 119252780) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
PubChem CID119252780
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCOc1c(C(=O)NCC(CC(C)C)C(=O)O)sc(C)c1Br
InChIInChI=1S/C14H20BrNO4S/c1-7(2)5-9(14(18)19)6-16-13(17)12-11(20-4)10(15)8(3)21-12/h7,9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyMZMDRKOKRBMYIP-UHFFFAOYSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254521
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
4-bromo-3-methoxy-N,5-dimethylthiophene-2-carboxamide
CID 69113007
6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 119219722
4-bromo-3-methoxy-5-methyl-N-[3-(methylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 119434344
(2S)-2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 120614838
2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 119253434
4-bromo-N-[(2-hydroxycyclopentyl)methyl]-3-methoxy-5-methylthiophene-2-carboxamide
CID 111471513
2-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)-methylamino]acetic acid
CID 119171836
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid (CID 119252780) is 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid is COc1c(C(=O)NCC(CC(C)C)C(=O)O)sc(C)c1Br.
What is the InChIKey of 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is MZMDRKOKRBMYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-7(2)5-9(14(18)19)6-16-13(17)12-11(20-4)10(15)8(3)21-12/h7,9H,5-6H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
2-[[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 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)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).