5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

C27H26ClNO6S — CID 68836409

IUPAC5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)c3ccccc3)c2)c1Cl
InChIInChI=1S/C27H26ClNO6S/c28-22-23(35-16-21(30)31)25(27(33)34)36-24(22)19-12-7-13-20(14-19)29(15-17-8-3-1-4-9-17)26(32)18-10-5-2-6-11-18/h2,5-7,10-14,17H,1,3-4,8-9,15-16H2,(H,30,31)(H,33,34)
InChIKeyAURIUUJJZQCZLF-UHFFFAOYSA-N
MW528.03 g/mol
LogP6.46
Rot. Bonds9

About 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 68836409) has the molecular formula C27H26ClNO6S and a molecular weight of 528.03 g/mol. Its IUPAC name is 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID68836409
Molecular FormulaC27H26ClNO6S
Molecular Weight528.03 g/mol
Exact Mass527.12
IUPAC Name5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)c3ccccc3)c2)c1Cl
InChIInChI=1S/C27H26ClNO6S/c28-22-23(35-16-21(30)31)25(27(33)34)36-24(22)19-12-7-13-20(14-19)29(15-17-8-3-1-4-9-17)26(32)18-10-5-2-6-11-18/h2,5-7,10-14,17H,1,3-4,8-9,15-16H2,(H,30,31)(H,33,34)
InChIKeyAURIUUJJZQCZLF-UHFFFAOYSA-N
XLogP6.46
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 68836409) is 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)c3ccccc3)c2)c1Cl.
What is the InChIKey of 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is AURIUUJJZQCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO6S/c28-22-23(35-16-21(30)31)25(27(33)34)36-24(22)19-12-7-13-20(14-19)29(15-17-8-3-1-4-9-17)26(32)18-10-5-2-6-11-18/h2,5-7,10-14,17H,1,3-4,8-9,15-16H2,(H,30,31)(H,33,34).
What are the key properties of 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 528.03 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68836409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).