2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid

C9H8BrNO5S — CID 78910337

IUPAC2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H8BrNO5S/c10-6-2-1-5(17-6)8(14)11-4(9(15)16)3-7(12)13/h1-2,4H,3H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyLZGNNMDJUVAJND-UHFFFAOYSA-N
MW322.14 g/mol
LogP1.17
Rot. Bonds5

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

2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid (PubChem CID 78910337) has the molecular formula C9H8BrNO5S and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
PubChem CID78910337
Molecular FormulaC9H8BrNO5S
Molecular Weight322.14 g/mol
Exact Mass320.93
IUPAC Name2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H8BrNO5S/c10-6-2-1-5(17-6)8(14)11-4(9(15)16)3-7(12)13/h1-2,4H,3H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyLZGNNMDJUVAJND-UHFFFAOYSA-N
XLogP1.17
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-methoxybutanoic acid
CID 62478929
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983214
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
3-[(5-bromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66167024
5-bromo-N-(2-bromo-1-phenylethyl)thiophene-2-carboxamide
CID 114311057
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
(2S)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851140
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
N-(1-aminobutan-2-yl)-5-bromothiophene-2-carboxamide
CID 65193455
(2R)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851139

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid?
The IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid (CID 78910337) is 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid?
The canonical SMILES for 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid is O=C(O)CC(NC(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid?
The InChIKey is LZGNNMDJUVAJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5S/c10-6-2-1-5(17-6)8(14)11-4(9(15)16)3-7(12)13/h1-2,4H,3H2,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid?
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid has a molecular weight of 322.14 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 78910337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).