(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid

C8H8BrNO4S — CID 107833350

IUPAC(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1csc(Br)c1
InChIInChI=1S/C8H8BrNO4S/c9-6-1-4(3-15-6)7(12)10-2-5(11)8(13)14/h1,3,5,11H,2H2,(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyXHKHYDZOQWCEON-YFKPBYRVSA-N
MW294.13 g/mol
LogP0.69
Rot. Bonds4

About (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833350) has the molecular formula C8H8BrNO4S and a molecular weight of 294.13 g/mol. Its IUPAC name is (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
PubChem CID107833350
Molecular FormulaC8H8BrNO4S
Molecular Weight294.13 g/mol
Exact Mass292.94
IUPAC Name(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1csc(Br)c1
InChIInChI=1S/C8H8BrNO4S/c9-6-1-4(3-15-6)7(12)10-2-5(11)8(13)14/h1,3,5,11H,2H2,(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyXHKHYDZOQWCEON-YFKPBYRVSA-N
XLogP0.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic 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

5-bromo-N-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 62884007
5-bromo-N-(2,3,3-trimethylbutyl)thiophene-3-carboxamide
CID 78965929
4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538251
5-bromo-N-[2-(2-hydroxypropylamino)ethyl]thiophene-3-carboxamide
CID 107963728
5-bromo-N-[2-(furan-2-yl)-2-hydroxyethyl]thiophene-3-carboxamide
CID 110889015
5-bromo-N-(2-chloro-2-cyclopropylethyl)thiophene-3-carboxamide
CID 107966074
5-bromo-N-(4-bromo-2-ethylbutyl)thiophene-3-carboxamide
CID 107966179
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
CID 107965180
3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107702673
5-bromo-N-(2-bromoprop-2-enyl)thiophene-3-carboxamide
CID 115594394

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid (CID 107833350) is (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)c1csc(Br)c1.
What is the InChIKey of (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is XHKHYDZOQWCEON-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H8BrNO4S/c9-6-1-4(3-15-6)7(12)10-2-5(11)8(13)14/h1,3,5,11H,2H2,(H,10,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 294.13 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).