4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid

C22H16Cl2O3S — CID 58417687

IUPAC4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1CC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H16Cl2O3S/c23-15-5-1-13(2-6-15)17-12-28-18(20(17)21(26)27)11-19(25)22(9-10-22)14-3-7-16(24)8-4-14/h1-8,12H,9-11H2,(H,26,27)
InChIKeyUEFNBECOHGMBMD-UHFFFAOYSA-N
MW431.34 g/mol
LogP6.26
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58417687) has the molecular formula C22H16Cl2O3S and a molecular weight of 431.34 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58417687
Molecular FormulaC22H16Cl2O3S
Molecular Weight431.34 g/mol
Exact Mass430.02
IUPAC Name4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1CC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H16Cl2O3S/c23-15-5-1-13(2-6-15)17-12-28-18(20(17)21(26)27)11-19(25)22(9-10-22)14-3-7-16(24)8-4-14/h1-8,12H,9-11H2,(H,26,27)
InChIKeyUEFNBECOHGMBMD-UHFFFAOYSA-N
XLogP6.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191601
4-(4-chlorophenyl)-2-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295624
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
CID 58295460
4-(4-chlorophenyl)-2-(2-imidazo[1,2-a]pyridin-2-yl-2-oxoethyl)thiophene-3-carboxylic acid
CID 58295346
2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid
CID 165002047
1-(4-chlorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclopropane-1-carboxamide
CID 80711321
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
1-[1-(4-aminophenyl)cyclopropyl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052471
1-(4-chlorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]cyclopropane-1-carboxamide
CID 115362498
1-(4-chlorophenyl)cyclopropane-1-carbonyl fluoride
CID 20724884
2-(2-chlorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 62881925

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid (CID 58417687) is 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2)csc1CC(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is UEFNBECOHGMBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O3S/c23-15-5-1-13(2-6-15)17-12-28-18(20(17)21(26)27)11-19(25)22(9-10-22)14-3-7-16(24)8-4-14/h1-8,12H,9-11H2,(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 431.34 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58417687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).