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

C23H19Cl2NO6S — CID 68832958

IUPAC5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc(Cl)cc1)Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C23H19Cl2NO6S/c1-13(27)26(10-14-5-7-17(24)8-6-14)11-15-3-2-4-16(9-15)21-19(25)20(32-12-18(28)29)22(33-21)23(30)31/h2-9H,10-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyWAQBYVBBKALGPY-UHFFFAOYSA-N
MW508.38 g/mol
LogP5.43
Rot. Bonds9

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

5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 68832958) has the molecular formula C23H19Cl2NO6S and a molecular weight of 508.38 g/mol. Its IUPAC name is 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID68832958
Molecular FormulaC23H19Cl2NO6S
Molecular Weight508.38 g/mol
Exact Mass507.03
IUPAC Name5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc(Cl)cc1)Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C23H19Cl2NO6S/c1-13(27)26(10-14-5-7-17(24)8-6-14)11-15-3-2-4-16(9-15)21-19(25)20(32-12-18(28)29)22(33-21)23(30)31/h2-9H,10-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyWAQBYVBBKALGPY-UHFFFAOYSA-N
XLogP5.43
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 55.43
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-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834819
5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833418
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-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91290196
3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834522
3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68835029
3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid
CID 68833605
5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68836409
3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
CID 87593374
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 68832958) is 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is CC(=O)N(Cc1ccc(Cl)cc1)Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1.
What is the InChIKey of 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is WAQBYVBBKALGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO6S/c1-13(27)26(10-14-5-7-17(24)8-6-14)11-15-3-2-4-16(9-15)21-19(25)20(32-12-18(28)29)22(33-21)23(30)31/h2-9H,10-12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 508.38 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68832958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).