3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid

C8H8BrNO3S — CID 178201077

IUPAC3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccsc1Br
InChIInChI=1S/C8H8BrNO3S/c9-7-5(2-4-14-7)8(13)10-3-1-6(11)12/h2,4H,1,3H2,(H,10,13)(H,11,12)
InChIKeyXRYOULOVIYWFDI-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.72
Rot. Bonds4

About 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid

3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid (PubChem CID 178201077) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid
PubChem CID178201077
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccsc1Br
InChIInChI=1S/C8H8BrNO3S/c9-7-5(2-4-14-7)8(13)10-3-1-6(11)12/h2,4H,1,3H2,(H,10,13)(H,11,12)
InChIKeyXRYOULOVIYWFDI-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-Bromothiophen-3-yl)formamido]propanoic acid
CID 43354796
3-[(4-Methylthiophen-3-yl)formamido]propanoic acid
CID 79803215
3-[(4-Bromothiophen-3-yl)formamido]propanoic acid
CID 178201063
5-bromo-N-propylthiophene-3-carboxamide
CID 40012378
5-bromo-N-(3,3,3-trifluoropropyl)thiophene-3-carboxamide
CID 63227526
5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
CID 79039538
5-bromo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiophene-3-carboxamide
CID 86930583
5-bromo-N-(2,2-difluoro-3-hydroxypropyl)thiophene-3-carboxamide
CID 104857658
1-(5-Bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258106
2-[(5-Bromothiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 121642742
2-[(5-Bromothiophene-3-carbonyl)amino]-4,4-difluorobutanoic acid
CID 121652088
2-[(2,5-Dibromothiophene-3-carbonyl)amino]-3-fluoropropanoic acid
CID 121945571

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid (CID 178201077) is 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1ccsc1Br.
What is the InChIKey of 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid?
The InChIKey is XRYOULOVIYWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-7-5(2-4-14-7)8(13)10-3-1-6(11)12/h2,4H,1,3H2,(H,10,13)(H,11,12).
What are the key properties of 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid?
3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid has a molecular weight of 278.13 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 178201077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).