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

C26H24BrNO6S — CID 24941242

IUPAC5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br
InChIInChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33)
InChIKeyNXCMIBOFUBPJDM-UHFFFAOYSA-N
MW558.45 g/mol
LogP6.32
Rot. Bonds8

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

5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 24941242) has the molecular formula C26H24BrNO6S and a molecular weight of 558.45 g/mol. Its IUPAC name is 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID24941242
Molecular FormulaC26H24BrNO6S
Molecular Weight558.45 g/mol
Exact Mass557.05
IUPAC Name5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br
InChIInChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33)
InChIKeyNXCMIBOFUBPJDM-UHFFFAOYSA-N
XLogP6.32
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 24941242) is 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br.
What is the InChIKey of 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is NXCMIBOFUBPJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33).
What are the key properties of 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 558.45 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[benzoyl(cyclohexyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 24941242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).