ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate

C25H24O4S4 — CID 70957956

IUPACethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cc4c(OCC)c5sc(C)cc5c(OCC)c4s3)sc(C)c2s1
InChIInChI=1S/C25H24O4S4/c1-6-27-19-14-9-12(4)30-23(14)20(28-7-2)15-10-17(32-24(15)19)22-16-11-18(25(26)29-8-3)33-21(16)13(5)31-22/h9-11H,6-8H2,1-5H3
InChIKeyLAEZOZSYAYWOHG-UHFFFAOYSA-N
MW516.73 g/mol
LogP8.65
Rot. Bonds7

About ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate

ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957956) has the molecular formula C25H24O4S4 and a molecular weight of 516.73 g/mol. Its IUPAC name is ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID70957956
Molecular FormulaC25H24O4S4
Molecular Weight516.73 g/mol
Exact Mass516.06
IUPAC Nameethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cc4c(OCC)c5sc(C)cc5c(OCC)c4s3)sc(C)c2s1
InChIInChI=1S/C25H24O4S4/c1-6-27-19-14-9-12(4)30-23(14)20(28-7-2)15-10-17(32-24(15)19)22-16-11-18(25(26)29-8-3)33-21(16)13(5)31-22/h9-11H,6-8H2,1-5H3
InChIKeyLAEZOZSYAYWOHG-UHFFFAOYSA-N
XLogP8.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 70957956) is ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCOC(=O)c1cc2c(-c3cc4c(OCC)c5sc(C)cc5c(OCC)c4s3)sc(C)c2s1.
What is the InChIKey of ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is LAEZOZSYAYWOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S4/c1-6-27-19-14-9-12(4)30-23(14)20(28-7-2)15-10-17(32-24(15)19)22-16-11-18(25(26)29-8-3)33-21(16)13(5)31-22/h9-11H,6-8H2,1-5H3.
What are the key properties of ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?
ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 516.73 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,8-diethoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 70957956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).