4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid

C21H13BrF3NO6S — CID 90830776

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)N(c3ccccc3)C(F)(F)F)cc2)c1Br
InChIInChI=1S/C21H13BrF3NO6S/c22-15-16(32-10-14(27)28)18(20(30)31)33-17(15)11-6-8-12(9-7-11)19(29)26(21(23,24)25)13-4-2-1-3-5-13/h1-9H,10H2,(H,27,28)(H,30,31)
InChIKeyGFBAHJBXKDLOFC-UHFFFAOYSA-N
MW544.30 g/mol
LogP5.51
Rot. Bonds7

About 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 90830776) has the molecular formula C21H13BrF3NO6S and a molecular weight of 544.30 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid
PubChem CID90830776
Molecular FormulaC21H13BrF3NO6S
Molecular Weight544.30 g/mol
Exact Mass542.96
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)N(c3ccccc3)C(F)(F)F)cc2)c1Br
InChIInChI=1S/C21H13BrF3NO6S/c22-15-16(32-10-14(27)28)18(20(30)31)33-17(15)11-6-8-12(9-7-11)19(29)26(21(23,24)25)13-4-2-1-3-5-13/h1-9H,10H2,(H,27,28)(H,30,31)
InChIKeyGFBAHJBXKDLOFC-UHFFFAOYSA-N
XLogP5.51
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.30
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 23646668
4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
CID 68833040
4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 87592781
4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833376
3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68837412
3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
CID 68834526
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833834
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987
4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
CID 68834773
4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593110
4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68839168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid (CID 90830776) is 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)N(c3ccccc3)C(F)(F)F)cc2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is GFBAHJBXKDLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3NO6S/c22-15-16(32-10-14(27)28)18(20(30)31)33-17(15)11-6-8-12(9-7-11)19(29)26(21(23,24)25)13-4-2-1-3-5-13/h1-9H,10H2,(H,27,28)(H,30,31).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 544.30 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90830776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).