2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid

C10H12BrNO3S — CID 79981900

IUPAC2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-3-6(10(14)15)12-9(13)7-4-5(2)8(11)16-7/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyWRJXRYKHNNYIPT-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.41
Rot. Bonds4

About 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid

2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid (PubChem CID 79981900) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
PubChem CID79981900
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-3-6(10(14)15)12-9(13)7-4-5(2)8(11)16-7/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyWRJXRYKHNNYIPT-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 107563587
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820452
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-carboxamide
CID 83178239
N-[(2S)-1-aminopropan-2-yl]-5-bromo-4-methylthiophene-2-carboxamide;hydrochloride
CID 130662551
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
5-bromo-N-[1-(dimethylamino)propan-2-yl]-4-methylthiophene-2-carboxamide
CID 82939691
5-bromo-N-(4-methoxybutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79936109
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
5-bromo-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 79926896

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid (CID 79981900) is 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cc(C)c(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is WRJXRYKHNNYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-3-6(10(14)15)12-9(13)7-4-5(2)8(11)16-7/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79981900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).