2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid

C10H12BrNO4S — CID 62478929

IUPAC2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-16-5-4-6(10(14)15)12-9(13)7-2-3-8(11)17-7/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyLJHMTNDVPSKOMT-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.73
Rot. Bonds6

About 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid

2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 62478929) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID62478929
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-16-5-4-6(10(14)15)12-9(13)7-2-3-8(11)17-7/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyLJHMTNDVPSKOMT-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

(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822531
5-amino-2-[(5-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 43176070
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
CID 78910337
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983214
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120701936
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid (CID 62478929) is 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is LJHMTNDVPSKOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-16-5-4-6(10(14)15)12-9(13)7-2-3-8(11)17-7/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid?
2-[(5-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-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).