dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate

C20H18O4S — CID 12872915

IUPACdimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(c2ccccc2)SC1
InChIInChI=1S/C20H18O4S/c1-23-18(21)16-13-25-20(17(16)19(22)24-2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyGRMPHMYIRYECJA-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.32
Rot. Bonds4

About dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate

dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate (PubChem CID 12872915) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate
PubChem CID12872915
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Namedimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(c2ccccc2)SC1
InChIInChI=1S/C20H18O4S/c1-23-18(21)16-13-25-20(17(16)19(22)24-2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyGRMPHMYIRYECJA-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Methyl 2-(biphenyl-4-yl)cyclohept-1-enecarboxylate
CID 44429226
3-(4-Iodo-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 11361155
3-(4-Fluoro-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395805
Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
3-Naphthalen-2-yl-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395924
Methyl 3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422753
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422789

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate (CID 12872915) is dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)(c2ccccc2)SC1.
What is the InChIKey of dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate?
The InChIKey is GRMPHMYIRYECJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-23-18(21)16-13-25-20(17(16)19(22)24-2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3.
What are the key properties of dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate?
dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5-diphenyl-2H-thiophene-3,4-dicarboxylate is sourced from PubChem (CID 12872915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).