8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one

C20H8O2S4 — CID 101406491

IUPAC8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one
SMILESO=C1c2ccsc2C(=C2c3sccc3C(=O)c3ccsc32)c2sccc21
InChIInChI=1S/C20H8O2S4/c21-15-9-1-5-23-17(9)13(18-10(15)2-6-24-18)14-19-11(3-7-25-19)16(22)12-4-8-26-20(12)14/h1-8H
InChIKeyBBCRKYDYICDKPG-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.03
Rot. Bonds

About 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one

8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one (PubChem CID 101406491) has the molecular formula C20H8O2S4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one.

Molecular Properties

Compound Name8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one
PubChem CID101406491
Molecular FormulaC20H8O2S4
Molecular Weight408.55 g/mol
Exact Mass407.94
IUPAC Name8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one
SMILESO=C1c2ccsc2C(=C2c3sccc3C(=O)c3ccsc32)c2sccc21
InChIInChI=1S/C20H8O2S4/c21-15-9-1-5-23-17(9)13(18-10(15)2-6-24-18)14-19-11(3-7-25-19)16(22)12-4-8-26-20(12)14/h1-8H
InChIKeyBBCRKYDYICDKPG-UHFFFAOYSA-N
XLogP6.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one?
The IUPAC name of 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one (CID 101406491) is 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one.
What is the SMILES notation for 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one?
The canonical SMILES for 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one is O=C1c2ccsc2C(=C2c3sccc3C(=O)c3ccsc32)c2sccc21.
What is the InChIKey of 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one?
The InChIKey is BBCRKYDYICDKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8O2S4/c21-15-9-1-5-23-17(9)13(18-10(15)2-6-24-18)14-19-11(3-7-25-19)16(22)12-4-8-26-20(12)14/h1-8H.
What are the key properties of 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one?
8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one has a molecular weight of 408.55 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one is sourced from PubChem (CID 101406491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).