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

C22H17Cl2NO6S — CID 68834566

IUPAC5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO6S/c1-12(26)25(16-7-5-15(23)6-8-16)10-13-3-2-4-14(9-13)20-18(24)19(31-11-17(27)28)21(32-20)22(29)30/h2-9H,10-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyCVDZUPCLYKBDBW-UHFFFAOYSA-N
MW494.35 g/mol
LogP5.44
Rot. Bonds8

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

5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 68834566) has the molecular formula C22H17Cl2NO6S and a molecular weight of 494.35 g/mol. Its IUPAC name is 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID68834566
Molecular FormulaC22H17Cl2NO6S
Molecular Weight494.35 g/mol
Exact Mass493.02
IUPAC Name5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO6S/c1-12(26)25(16-7-5-15(23)6-8-16)10-13-3-2-4-14(9-13)20-18(24)19(31-11-17(27)28)21(32-20)22(29)30/h2-9H,10-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyCVDZUPCLYKBDBW-UHFFFAOYSA-N
XLogP5.44
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68832631
5-[3-[[Acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68832704
Methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68832751
3-(Carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid
CID 68832759
5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68832939
3-(Carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68832962
3-(Carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833120
3-(Carboxymethoxy)-4-chloro-5-[3-[(3,5-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid
CID 68833175
3-(Carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid
CID 68833336
5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68833424
Methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68833611
3-(Carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68833692

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 68834566) is 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(N-acetyl-4-chloroanilino)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(Cl)cc1.
What is the InChIKey of 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is CVDZUPCLYKBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO6S/c1-12(26)25(16-7-5-15(23)6-8-16)10-13-3-2-4-14(9-13)20-18(24)19(31-11-17(27)28)21(32-20)22(29)30/h2-9H,10-11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 494.35 g/mol, XLogP of 5.44, 8 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-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68834566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).