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

C20H14BrNO6S — CID 23646674

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)Nc3ccccc3)cc2)c1Br
InChIInChI=1S/C20H14BrNO6S/c21-15-16(28-10-14(23)24)18(20(26)27)29-17(15)11-6-8-12(9-7-11)19(25)22-13-4-2-1-3-5-13/h1-9H,10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyZEMIXMQOAQEUEU-UHFFFAOYSA-N
MW476.30 g/mol
LogP4.59
Rot. Bonds7

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

4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 23646674) has the molecular formula C20H14BrNO6S and a molecular weight of 476.30 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
PubChem CID23646674
Molecular FormulaC20H14BrNO6S
Molecular Weight476.30 g/mol
Exact Mass474.97
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)Nc3ccccc3)cc2)c1Br
InChIInChI=1S/C20H14BrNO6S/c21-15-16(28-10-14(23)24)18(20(26)27)29-17(15)11-6-8-12(9-7-11)19(25)22-13-4-2-1-3-5-13/h1-9H,10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyZEMIXMQOAQEUEU-UHFFFAOYSA-N
XLogP4.59
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid (CID 23646674) is 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccc(C(=O)Nc3ccccc3)cc2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZEMIXMQOAQEUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO6S/c21-15-16(28-10-14(23)24)18(20(26)27)29-17(15)11-6-8-12(9-7-11)19(25)22-13-4-2-1-3-5-13/h1-9H,10H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 476.30 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).