4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid

C20H14Cl3NO3S — CID 24953285

IUPAC4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H14Cl3NO3S/c21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h1-8H,9-10H2,(H,24,25)(H,26,27)
InChIKeyBGASCMMYJZPCSS-UHFFFAOYSA-N
MW454.76 g/mol
LogP5.93
Rot. Bonds6

About 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid

4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 24953285) has the molecular formula C20H14Cl3NO3S and a molecular weight of 454.76 g/mol. Its IUPAC name is 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid
PubChem CID24953285
Molecular FormulaC20H14Cl3NO3S
Molecular Weight454.76 g/mol
Exact Mass452.98
IUPAC Name4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H14Cl3NO3S/c21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h1-8H,9-10H2,(H,24,25)(H,26,27)
InChIKeyBGASCMMYJZPCSS-UHFFFAOYSA-N
XLogP5.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.76
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid (CID 24953285) is 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BGASCMMYJZPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3NO3S/c21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h1-8H,9-10H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid?
4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 454.76 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 24953285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).