diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate

C25H26O4S4 — CID 139311641

IUPACdiethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc3sc(S(C)(C)C)cc3s2)c(C(=O)OCC)cc1-c1cccs1
InChIInChI=1S/C25H26O4S4/c1-6-28-24(26)17-12-16(20-13-21-22(31-20)14-23(32-21)33(3,4)5)18(25(27)29-7-2)11-15(17)19-9-8-10-30-19/h8-14H,6-7H2,1-5H3
InChIKeyIBLGTJGVIHVOHC-UHFFFAOYSA-N
MW518.75 g/mol
LogP7.76
Rot. Bonds7

About diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate

diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate (PubChem CID 139311641) has the molecular formula C25H26O4S4 and a molecular weight of 518.75 g/mol. Its IUPAC name is diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate
PubChem CID139311641
Molecular FormulaC25H26O4S4
Molecular Weight518.75 g/mol
Exact Mass518.07
IUPAC Namediethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc3sc(S(C)(C)C)cc3s2)c(C(=O)OCC)cc1-c1cccs1
InChIInChI=1S/C25H26O4S4/c1-6-28-24(26)17-12-16(20-13-21-22(31-20)14-23(32-21)33(3,4)5)18(25(27)29-7-2)11-15(17)19-9-8-10-30-19/h8-14H,6-7H2,1-5H3
InChIKeyIBLGTJGVIHVOHC-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
CID 90060811
diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
CID 44556988
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
ethyl 3-oxothioxanthene-1-carboxylate
CID 141217034
diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
CID 90060812
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 2-bromo-3-hydroxy-6-thiophen-2-ylpyridine-4-carboxylate
CID 87562816
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225
ethyl 5-methyl-4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 61385398

Frequently Asked Questions

What is the IUPAC name of diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate (CID 139311641) is diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2cc3sc(S(C)(C)C)cc3s2)c(C(=O)OCC)cc1-c1cccs1.
What is the InChIKey of diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate?
The InChIKey is IBLGTJGVIHVOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S4/c1-6-28-24(26)17-12-16(20-13-21-22(31-20)14-23(32-21)33(3,4)5)18(25(27)29-7-2)11-15(17)19-9-8-10-30-19/h8-14H,6-7H2,1-5H3.
What are the key properties of diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate?
diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate has a molecular weight of 518.75 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 139311641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).