diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate

C16H14O4S2 — CID 171984196

IUPACdiethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(ccc3sc(C(=O)OCC)cc32)s1
InChIInChI=1S/C16H14O4S2/c1-3-19-15(17)13-7-9-10-8-14(16(18)20-4-2)22-12(10)6-5-11(9)21-13/h5-8H,3-4H2,1-2H3
InChIKeyVZWZLZVDDCBJED-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.47
Rot. Bonds4

About diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate

diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate (PubChem CID 171984196) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate.

Molecular Properties

Compound Namediethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
PubChem CID171984196
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Namediethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(ccc3sc(C(=O)OCC)cc32)s1
InChIInChI=1S/C16H14O4S2/c1-3-19-15(17)13-7-9-10-8-14(16(18)20-4-2)22-12(10)6-5-11(9)21-13/h5-8H,3-4H2,1-2H3
InChIKeyVZWZLZVDDCBJED-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-trimethylsilyl-6H-thieno[3,2-e]indole-2-carboxylate
CID 102281917
ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
CID 102281908
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526742
ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
CID 169494860
ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526744
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232

Frequently Asked Questions

What is the IUPAC name of diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate?
The IUPAC name of diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate (CID 171984196) is diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate.
What is the SMILES notation for diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate?
The canonical SMILES for diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate is CCOC(=O)c1cc2c(ccc3sc(C(=O)OCC)cc32)s1.
What is the InChIKey of diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate?
The InChIKey is VZWZLZVDDCBJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S2/c1-3-19-15(17)13-7-9-10-8-14(16(18)20-4-2)22-12(10)6-5-11(9)21-13/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate?
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate is sourced from PubChem (CID 171984196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).