5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

C26H20ClNO6S — CID 91273212

IUPAC5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(Cc3ccccc3)c3ccc(O)cc3)c2)c1Cl
InChIInChI=1S/C26H20ClNO6S/c27-22-23(34-15-21(30)31)25(26(32)33)35-24(22)17-7-4-8-19(13-17)28(14-16-5-2-1-3-6-16)18-9-11-20(29)12-10-18/h1-13,29H,14-15H2,(H,30,31)(H,32,33)
InChIKeySEVTXUUZBOQCMY-UHFFFAOYSA-N
MW509.97 g/mol
LogP6.27
Rot. Bonds9

About 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 91273212) has the molecular formula C26H20ClNO6S and a molecular weight of 509.97 g/mol. Its IUPAC name is 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID91273212
Molecular FormulaC26H20ClNO6S
Molecular Weight509.97 g/mol
Exact Mass509.07
IUPAC Name5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(Cc3ccccc3)c3ccc(O)cc3)c2)c1Cl
InChIInChI=1S/C26H20ClNO6S/c27-22-23(34-15-21(30)31)25(26(32)33)35-24(22)17-7-4-8-19(13-17)28(14-16-5-2-1-3-6-16)18-9-11-20(29)12-10-18/h1-13,29H,14-15H2,(H,30,31)(H,32,33)
InChIKeySEVTXUUZBOQCMY-UHFFFAOYSA-N
XLogP6.27
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68834023
5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833418
5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68834566
5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68832958
5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68836409
3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68835029
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68839669
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835385
3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
CID 68834911
3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834522
5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid
CID 68838826
3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
CID 87593374

Frequently Asked Questions

What is the IUPAC name of 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 91273212) is 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(Cc3ccccc3)c3ccc(O)cc3)c2)c1Cl.
What is the InChIKey of 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is SEVTXUUZBOQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6S/c27-22-23(34-15-21(30)31)25(26(32)33)35-24(22)17-7-4-8-19(13-17)28(14-16-5-2-1-3-6-16)18-9-11-20(29)12-10-18/h1-13,29H,14-15H2,(H,30,31)(H,32,33).
What are the key properties of 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 509.97 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 91273212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).