3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid

C13H10BrClO2S — CID 79440338

IUPAC3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1sccc1Br)c1cccc(Cl)c1
InChIInChI=1S/C13H10BrClO2S/c14-11-4-5-18-12(11)7-10(13(16)17)8-2-1-3-9(15)6-8/h1-6,10H,7H2,(H,16,17)
InChIKeyNPNRWAPPOVUBSU-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.57
Rot. Bonds4

About 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid

3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid (PubChem CID 79440338) has the molecular formula C13H10BrClO2S and a molecular weight of 345.65 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
PubChem CID79440338
Molecular FormulaC13H10BrClO2S
Molecular Weight345.65 g/mol
Exact Mass343.93
IUPAC Name3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1sccc1Br)c1cccc(Cl)c1
InChIInChI=1S/C13H10BrClO2S/c14-11-4-5-18-12(11)7-10(13(16)17)8-2-1-3-9(15)6-8/h1-6,10H,7H2,(H,16,17)
InChIKeyNPNRWAPPOVUBSU-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
CID 65430568
3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
CID 79432265
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)-N-methylpropan-1-amine
CID 79442587
3-(5-bromo-2-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 79440337
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)-N-ethylpropan-1-amine
CID 79443317
2-(3-bromothiophen-2-yl)-1-(3-chlorophenyl)ethanone
CID 62620007
2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79440259
3-(2-chloro-3-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 115983264
3-(3-methylthiophen-2-yl)-2-phenylpropanoic acid
CID 79014830
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid?
The IUPAC name of 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid (CID 79440338) is 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid is O=C(O)C(Cc1sccc1Br)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid?
The InChIKey is NPNRWAPPOVUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO2S/c14-11-4-5-18-12(11)7-10(13(16)17)8-2-1-3-9(15)6-8/h1-6,10H,7H2,(H,16,17).
What are the key properties of 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid?
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid has a molecular weight of 345.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 79440338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).