diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate

C24H18F2O4S2 — CID 134386122

IUPACdiethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc2c(-c3ccc(F)cc3)c(C(=O)OCC)sc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H18F2O4S2/c1-3-29-23(27)21-17(13-5-9-15(25)10-6-13)19-20(31-21)18(14-7-11-16(26)12-8-14)22(32-19)24(28)30-4-2/h5-12H,3-4H2,1-2H3
InChIKeyMNAWHUCXVAHUGX-UHFFFAOYSA-N
MW472.53 g/mol
LogP6.93
Rot. Bonds6

About diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate

diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate (PubChem CID 134386122) has the molecular formula C24H18F2O4S2 and a molecular weight of 472.53 g/mol. Its IUPAC name is diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
PubChem CID134386122
Molecular FormulaC24H18F2O4S2
Molecular Weight472.53 g/mol
Exact Mass472.06
IUPAC Namediethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc2c(-c3ccc(F)cc3)c(C(=O)OCC)sc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H18F2O4S2/c1-3-29-23(27)21-17(13-5-9-15(25)10-6-13)19-20(31-21)18(14-7-11-16(26)12-8-14)22(32-19)24(28)30-4-2/h5-12H,3-4H2,1-2H3
InChIKeyMNAWHUCXVAHUGX-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364
ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate
CID 168781030
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
CID 2308588
ethyl 3-[(4-fluorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 42584805
ethyl 4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrole-2-carboxylate
CID 59988458
ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate
CID 51350959
ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852

Frequently Asked Questions

What is the IUPAC name of diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate (CID 134386122) is diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate is CCOC(=O)c1sc2c(-c3ccc(F)cc3)c(C(=O)OCC)sc2c1-c1ccc(F)cc1.
What is the InChIKey of diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate?
The InChIKey is MNAWHUCXVAHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2O4S2/c1-3-29-23(27)21-17(13-5-9-15(25)10-6-13)19-20(31-21)18(14-7-11-16(26)12-8-14)22(32-19)24(28)30-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate?
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate has a molecular weight of 472.53 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate is sourced from PubChem (CID 134386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).