ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

C29H25FO4S4 — CID 70957852

IUPACethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F
InChIInChI=1S/C29H25FO4S4/c1-6-32-23-17-12-19-15(10-16(17)24(33-7-2)26-18(23)9-13(4)35-26)11-20(37-19)27-21-22(30)28(29(31)34-8-3)38-25(21)14(5)36-27/h9-12H,6-8H2,1-5H3
InChIKeyZLXCFFUDCGKGKB-UHFFFAOYSA-N
MW584.78 g/mol
LogP9.94
Rot. Bonds7

About ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957852) has the molecular formula C29H25FO4S4 and a molecular weight of 584.78 g/mol. Its IUPAC name is ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID70957852
Molecular FormulaC29H25FO4S4
Molecular Weight584.78 g/mol
Exact Mass584.06
IUPAC Nameethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F
InChIInChI=1S/C29H25FO4S4/c1-6-32-23-17-12-19-15(10-16(17)24(33-7-2)26-18(23)9-13(4)35-26)11-20(37-19)27-21-22(30)28(29(31)34-8-3)38-25(21)14(5)36-27/h9-12H,6-8H2,1-5H3
InChIKeyZLXCFFUDCGKGKB-UHFFFAOYSA-N
XLogP9.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-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-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 70957852) is ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F.
What is the InChIKey of ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is ZLXCFFUDCGKGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO4S4/c1-6-32-23-17-12-19-15(10-16(17)24(33-7-2)26-18(23)9-13(4)35-26)11-20(37-19)27-21-22(30)28(29(31)34-8-3)38-25(21)14(5)36-27/h9-12H,6-8H2,1-5H3.
What are the key properties of ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 584.78 g/mol, XLogP of 9.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 70957852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).