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

C28H28BrNO7S — CID 68833834

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)OCc3ccccc3)c2)c1Br
InChIInChI=1S/C28H28BrNO7S/c29-23-24(36-17-22(31)32)26(27(33)34)38-25(23)20-12-7-13-21(14-20)30(15-18-8-3-1-4-9-18)28(35)37-16-19-10-5-2-6-11-19/h2,5-7,10-14,18H,1,3-4,8-9,15-17H2,(H,31,32)(H,33,34)
InChIKeyMFJPQQXEKNVCSA-UHFFFAOYSA-N
MW602.50 g/mol
LogP7.06
Rot. Bonds10

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

4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833834) has the molecular formula C28H28BrNO7S and a molecular weight of 602.50 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833834
Molecular FormulaC28H28BrNO7S
Molecular Weight602.50 g/mol
Exact Mass601.08
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)OCc3ccccc3)c2)c1Br
InChIInChI=1S/C28H28BrNO7S/c29-23-24(36-17-22(31)32)26(27(33)34)38-25(23)20-12-7-13-21(14-20)30(15-18-8-3-1-4-9-18)28(35)37-16-19-10-5-2-6-11-19/h2,5-7,10-14,18H,1,3-4,8-9,15-17H2,(H,31,32)(H,33,34)
InChIKeyMFJPQQXEKNVCSA-UHFFFAOYSA-N
XLogP7.06
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68833834) is 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)OCc3ccccc3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is MFJPQQXEKNVCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO7S/c29-23-24(36-17-22(31)32)26(27(33)34)38-25(23)20-12-7-13-21(14-20)30(15-18-8-3-1-4-9-18)28(35)37-16-19-10-5-2-6-11-19/h2,5-7,10-14,18H,1,3-4,8-9,15-17H2,(H,31,32)(H,33,34).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 602.50 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).