diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate

C17H15BrO4S2 — CID 123864017

IUPACdiethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(Br)c3sc(C(=O)OCC)cc3c(C)c2s1
InChIInChI=1S/C17H15BrO4S2/c1-4-21-16(19)11-6-9-8(3)14-10(13(18)15(9)24-11)7-12(23-14)17(20)22-5-2/h6-7H,4-5H2,1-3H3
InChIKeyWIASFEVEIWISIQ-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.54
Rot. Bonds4

About diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate

diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate (PubChem CID 123864017) has the molecular formula C17H15BrO4S2 and a molecular weight of 427.34 g/mol. Its IUPAC name is diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
PubChem CID123864017
Molecular FormulaC17H15BrO4S2
Molecular Weight427.34 g/mol
Exact Mass425.96
IUPAC Namediethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(Br)c3sc(C(=O)OCC)cc3c(C)c2s1
InChIInChI=1S/C17H15BrO4S2/c1-4-21-16(19)11-6-9-8(3)14-10(13(18)15(9)24-11)7-12(23-14)17(20)22-5-2/h6-7H,4-5H2,1-3H3
InChIKeyWIASFEVEIWISIQ-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The IUPAC name of diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate (CID 123864017) is diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate is CCOC(=O)c1cc2c(Br)c3sc(C(=O)OCC)cc3c(C)c2s1.
What is the InChIKey of diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The InChIKey is WIASFEVEIWISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4S2/c1-4-21-16(19)11-6-9-8(3)14-10(13(18)15(9)24-11)7-12(23-14)17(20)22-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate has a molecular weight of 427.34 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate is sourced from PubChem (CID 123864017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).