methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate

C24H25ClO2S — CID 141109645

IUPACmethyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate
SMILESCOC(=O)C1=CCC(c2ccc(Cl)cc2)(c2ccccc2C2CCCCC2)S1
InChIInChI=1S/C24H25ClO2S/c1-27-23(26)22-15-16-24(28-22,18-11-13-19(25)14-12-18)21-10-6-5-9-20(21)17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8,16H2,1H3
InChIKeyAWJHYOFBLUJATQ-UHFFFAOYSA-N
MW412.98 g/mol
LogP6.83
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate

methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate (PubChem CID 141109645) has the molecular formula C24H25ClO2S and a molecular weight of 412.98 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate
PubChem CID141109645
Molecular FormulaC24H25ClO2S
Molecular Weight412.98 g/mol
Exact Mass412.13
IUPAC Namemethyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate
SMILESCOC(=O)C1=CCC(c2ccc(Cl)cc2)(c2ccccc2C2CCCCC2)S1
InChIInChI=1S/C24H25ClO2S/c1-27-23(26)22-15-16-24(28-22,18-11-13-19(25)14-12-18)21-10-6-5-9-20(21)17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8,16H2,1H3
InChIKeyAWJHYOFBLUJATQ-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.98
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate (CID 141109645) is methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate is COC(=O)C1=CCC(c2ccc(Cl)cc2)(c2ccccc2C2CCCCC2)S1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate?
The InChIKey is AWJHYOFBLUJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO2S/c1-27-23(26)22-15-16-24(28-22,18-11-13-19(25)14-12-18)21-10-6-5-9-20(21)17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8,16H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate?
methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate has a molecular weight of 412.98 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-(2-cyclohexylphenyl)-3H-thiophene-5-carboxylate is sourced from PubChem (CID 141109645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).