2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid

C10H12BrNO4S — CID 63804280

IUPAC2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-16-4-2-7(10(14)15)12-9(13)8-6(11)3-5-17-8/h3,5,7H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyIQZLRRJSIIHYJN-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.73
Rot. Bonds6

About 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid

2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 63804280) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID63804280
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-16-4-2-7(10(14)15)12-9(13)8-6(11)3-5-17-8/h3,5,7H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyIQZLRRJSIIHYJN-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 62479640
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63804267
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
2-[(3-bromothiophen-2-yl)sulfonylamino]-4-methoxybutanoic acid
CID 62478980
3-bromo-N-[(1R)-1-(furan-2-yl)-3-methoxypropyl]thiophene-2-carboxamide
CID 129471505
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 107564389
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65218001

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid (CID 63804280) is 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is IQZLRRJSIIHYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-16-4-2-7(10(14)15)12-9(13)8-6(11)3-5-17-8/h3,5,7H,2,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 63804280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).