4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid

C42H38Cl2O6S2 — CID 158968480

IUPAC4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid
SMILESO=C(CCC1CCCCC1)Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O.O=C(O)c1c(CC(=O)C2Cc3ccccc32)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClO3S.C21H23ClO3S/c22-15-7-5-12(6-8-15)20-19(21(24)25)14(11-26-20)10-18(23)17-9-13-3-1-2-4-16(13)17;22-17-9-7-15(8-10-17)20-19(21(24)25)16(13-26-20)12-18(23)11-6-14-4-2-1-3-5-14/h1-8,11,17H,9-10H2,(H,24,25);7-10,13-14H,1-6,11-12H2,(H,24,25)
InChIKeyJNMWOUSROSBAQA-UHFFFAOYSA-N
MW773.80 g/mol
LogP11.46
Rot. Bonds12

About 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid

4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid (PubChem CID 158968480) has the molecular formula C42H38Cl2O6S2 and a molecular weight of 773.80 g/mol. Its IUPAC name is 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid
PubChem CID158968480
Molecular FormulaC42H38Cl2O6S2
Molecular Weight773.80 g/mol
Exact Mass772.15
IUPAC Name4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid
SMILESO=C(CCC1CCCCC1)Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O.O=C(O)c1c(CC(=O)C2Cc3ccccc32)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClO3S.C21H23ClO3S/c22-15-7-5-12(6-8-15)20-19(21(24)25)14(11-26-20)10-18(23)17-9-13-3-1-2-4-16(13)17;22-17-9-7-15(8-10-17)20-19(21(24)25)16(13-26-20)12-18(23)11-6-14-4-2-1-3-5-14/h1-8,11,17H,9-10H2,(H,24,25);7-10,13-14H,1-6,11-12H2,(H,24,25)
InChIKeyJNMWOUSROSBAQA-UHFFFAOYSA-N
XLogP11.46
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.80
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid with MolForge

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Related Compounds

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1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
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CID 79820340
2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191196
2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 58191392
1-(2-bromophenyl)-4-cyclohexylbutan-2-one
CID 114962504
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 113471191
4-cyclopentyl-1-thiophen-3-ylbutan-2-one
CID 61055455
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyclohexylpropanamide
CID 3342805
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid (CID 158968480) is 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid is O=C(CCC1CCCCC1)Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O.O=C(O)c1c(CC(=O)C2Cc3ccccc32)csc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid?
The InChIKey is JNMWOUSROSBAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO3S.C21H23ClO3S/c22-15-7-5-12(6-8-15)20-19(21(24)25)14(11-26-20)10-18(23)17-9-13-3-1-2-4-16(13)17;22-17-9-7-15(8-10-17)20-19(21(24)25)16(13-26-20)12-18(23)11-6-14-4-2-1-3-5-14/h1-8,11,17H,9-10H2,(H,24,25);7-10,13-14H,1-6,11-12H2,(H,24,25).
What are the key properties of 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid?
4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid has a molecular weight of 773.80 g/mol, XLogP of 11.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 158968480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).