5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

C28H22ClNO6S — CID 68833418

IUPAC5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22ClNO6S/c1-17(31)30(22-12-10-20(11-13-22)19-7-3-2-4-8-19)15-18-6-5-9-21(14-18)26-24(29)25(36-16-23(32)33)27(37-26)28(34)35/h2-14H,15-16H2,1H3,(H,32,33)(H,34,35)
InChIKeyYPKFCOOIKFORMD-UHFFFAOYSA-N
MW536.01 g/mol
LogP6.45
Rot. Bonds9

About 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 68833418) has the molecular formula C28H22ClNO6S and a molecular weight of 536.01 g/mol. Its IUPAC name is 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID68833418
Molecular FormulaC28H22ClNO6S
Molecular Weight536.01 g/mol
Exact Mass535.09
IUPAC Name5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22ClNO6S/c1-17(31)30(22-12-10-20(11-13-22)19-7-3-2-4-8-19)15-18-6-5-9-21(14-18)26-24(29)25(36-16-23(32)33)27(37-26)28(34)35/h2-14H,15-16H2,1H3,(H,32,33)(H,34,35)
InChIKeyYPKFCOOIKFORMD-UHFFFAOYSA-N
XLogP6.45
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91273212
3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68834023
5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834819
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91290196
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-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834522
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68839669
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-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 68833418) is 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is CC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is YPKFCOOIKFORMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO6S/c1-17(31)30(22-12-10-20(11-13-22)19-7-3-2-4-8-19)15-18-6-5-9-21(14-18)26-24(29)25(36-16-23(32)33)27(37-26)28(34)35/h2-14H,15-16H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 536.01 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68833418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).