(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid

C8H7Br2NO4S — CID 107833654

IUPAC(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H7Br2NO4S/c9-3-1-5(16-6(3)10)7(13)11-2-4(12)8(14)15/h1,4,12H,2H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyCQSDTRAEBVPUFE-BYPYZUCNSA-N
MW373.02 g/mol
LogP1.45
Rot. Bonds4

About (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833654) has the molecular formula C8H7Br2NO4S and a molecular weight of 373.02 g/mol. Its IUPAC name is (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
PubChem CID107833654
Molecular FormulaC8H7Br2NO4S
Molecular Weight373.02 g/mol
Exact Mass370.85
IUPAC Name(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H7Br2NO4S/c9-3-1-5(16-6(3)10)7(13)11-2-4(12)8(14)15/h1,4,12H,2H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyCQSDTRAEBVPUFE-BYPYZUCNSA-N
XLogP1.45
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.02
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66167024
4,5-dibromo-N-[2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 112726725
3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
CID 81064342
N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide
CID 80536847
N-(2-amino-2-oxoethyl)-4,5-dibromothiophene-2-carboxamide
CID 60668533
4,5-dibromo-N-(2-bromoprop-2-enyl)thiophene-2-carboxamide
CID 47439346
5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
CID 106117550
4,5-dibromo-N-butylthiophene-2-carboxamide
CID 29203844
N-(3-aminopropyl)-4,5-dibromothiophene-2-carboxamide
CID 80537023
4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid (CID 107833654) is (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)c1cc(Br)c(Br)s1.
What is the InChIKey of (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is CQSDTRAEBVPUFE-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H7Br2NO4S/c9-3-1-5(16-6(3)10)7(13)11-2-4(12)8(14)15/h1,4,12H,2H2,(H,11,13)(H,14,15)/t4-/m0/s1.
What are the key properties of (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 373.02 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).