diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate

C26H20O4S3 — CID 44556988

IUPACdiethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
SMILESCCOC(=O)c1cc2cc3c(-c4cccs4)sc(-c4cccs4)c3cc2cc1C(=O)OCC
InChIInChI=1S/C26H20O4S3/c1-3-29-25(27)19-13-15-11-17-18(12-16(15)14-20(19)26(28)30-4-2)24(22-8-6-10-32-22)33-23(17)21-7-5-9-31-21/h5-14H,3-4H2,1-2H3
InChIKeyROPPBTKWEZYNCX-UHFFFAOYSA-N
MW492.64 g/mol
LogP7.86
Rot. Bonds6

About diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate

diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate (PubChem CID 44556988) has the molecular formula C26H20O4S3 and a molecular weight of 492.64 g/mol. Its IUPAC name is diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
PubChem CID44556988
Molecular FormulaC26H20O4S3
Molecular Weight492.64 g/mol
Exact Mass492.05
IUPAC Namediethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
SMILESCCOC(=O)c1cc2cc3c(-c4cccs4)sc(-c4cccs4)c3cc2cc1C(=O)OCC
InChIInChI=1S/C26H20O4S3/c1-3-29-25(27)19-13-15-11-17-18(12-16(15)14-20(19)26(28)30-4-2)24(22-8-6-10-32-22)33-23(17)21-7-5-9-31-21/h5-14H,3-4H2,1-2H3
InChIKeyROPPBTKWEZYNCX-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2-bromo-3-hydroxy-6-thiophen-2-ylpyridine-4-carboxylate
CID 87562816
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate
CID 101036688
ethyl 5-methyl-4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 61385398
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
diethyl 2-thiophen-2-yl-5-[5-(trimethyl-λ4-sulfanyl)thieno[3,2-b]thiophen-2-yl]benzene-1,4-dicarboxylate
CID 139311641
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754

Frequently Asked Questions

What is the IUPAC name of diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate?
The IUPAC name of diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate (CID 44556988) is diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate.
What is the SMILES notation for diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate?
The canonical SMILES for diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate is CCOC(=O)c1cc2cc3c(-c4cccs4)sc(-c4cccs4)c3cc2cc1C(=O)OCC.
What is the InChIKey of diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate?
The InChIKey is ROPPBTKWEZYNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4S3/c1-3-29-25(27)19-13-15-11-17-18(12-16(15)14-20(19)26(28)30-4-2)24(22-8-6-10-32-22)33-23(17)21-7-5-9-31-21/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate?
diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate has a molecular weight of 492.64 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate is sourced from PubChem (CID 44556988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).