2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

C11H12BrNO5S — CID 82786881

IUPAC2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c1-18-9(14)3-2-7(11(16)17)13-10(15)6-4-8(12)19-5-6/h4-5,7H,2-3H2,1H3,(H,13,15)(H,16,17)
InChIKeyWBJOEXSBRQPSFO-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.65
Rot. Bonds6

About 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82786881) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82786881
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c1-18-9(14)3-2-7(11(16)17)13-10(15)6-4-8(12)19-5-6/h4-5,7H,2-3H2,1H3,(H,13,15)(H,16,17)
InChIKeyWBJOEXSBRQPSFO-UHFFFAOYSA-N
XLogP1.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoate
CID 43623494
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 82786881) is 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1csc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is WBJOEXSBRQPSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-18-9(14)3-2-7(11(16)17)13-10(15)6-4-8(12)19-5-6/h4-5,7H,2-3H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 350.19 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).