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

C22H19Cl2NO3S — CID 24953626

IUPAC2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1sc(C)c(C(=O)NCc2ccc(C(=O)O)c(Cl)c2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C22H19Cl2NO3S/c1-12-18(9-14-4-3-5-16(23)8-14)20(13(2)29-12)21(26)25-11-15-6-7-17(22(27)28)19(24)10-15/h3-8,10H,9,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQDIPFKFTXNOJCG-UHFFFAOYSA-N
MW448.37 g/mol
LogP5.89
Rot. Bonds6

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

2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 24953626) has the molecular formula C22H19Cl2NO3S and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid
PubChem CID24953626
Molecular FormulaC22H19Cl2NO3S
Molecular Weight448.37 g/mol
Exact Mass447.05
IUPAC Name2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1sc(C)c(C(=O)NCc2ccc(C(=O)O)c(Cl)c2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C22H19Cl2NO3S/c1-12-18(9-14-4-3-5-16(23)8-14)20(13(2)29-12)21(26)25-11-15-6-7-17(22(27)28)19(24)10-15/h3-8,10H,9,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQDIPFKFTXNOJCG-UHFFFAOYSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid (CID 24953626) is 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid is Cc1sc(C)c(C(=O)NCc2ccc(C(=O)O)c(Cl)c2)c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is QDIPFKFTXNOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3S/c1-12-18(9-14-4-3-5-16(23)8-14)20(13(2)29-12)21(26)25-11-15-6-7-17(22(27)28)19(24)10-15/h3-8,10H,9,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid?
2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 448.37 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 24953626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).