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

C22H19BrN2O6S — CID 68833996

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCN(C(=O)Nc1ccccc1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIInChI=1S/C22H19BrN2O6S/c1-2-25(22(30)24-14-8-4-3-5-9-14)15-10-6-7-13(11-15)19-17(23)18(31-12-16(26)27)20(32-19)21(28)29/h3-11H,2,12H2,1H3,(H,24,30)(H,26,27)(H,28,29)
InChIKeySAQUNALEKSEYSY-UHFFFAOYSA-N
MW519.37 g/mol
LogP5.40
Rot. Bonds8

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

4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833996) has the molecular formula C22H19BrN2O6S and a molecular weight of 519.37 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833996
Molecular FormulaC22H19BrN2O6S
Molecular Weight519.37 g/mol
Exact Mass518.01
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCN(C(=O)Nc1ccccc1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIInChI=1S/C22H19BrN2O6S/c1-2-25(22(30)24-14-8-4-3-5-9-14)15-10-6-7-13(11-15)19-17(23)18(31-12-16(26)27)20(32-19)21(28)29/h3-11H,2,12H2,1H3,(H,24,30)(H,26,27)(H,28,29)
InChIKeySAQUNALEKSEYSY-UHFFFAOYSA-N
XLogP5.40
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 55.40
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-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68833996) is 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid is CCN(C(=O)Nc1ccccc1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is SAQUNALEKSEYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O6S/c1-2-25(22(30)24-14-8-4-3-5-9-14)15-10-6-7-13(11-15)19-17(23)18(31-12-16(26)27)20(32-19)21(28)29/h3-11H,2,12H2,1H3,(H,24,30)(H,26,27)(H,28,29).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 519.37 g/mol, XLogP of 5.40, 8 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-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).