(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

C16H8O2S2 — CID 3033973

IUPAC(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C2/Sc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-
InChIKeyJOUDBUYBGJYFFP-NXVVXOECSA-N
MW296.37 g/mol
LogP4.18
Rot. Bonds

About (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 3033973) has the molecular formula C16H8O2S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID3033973
Molecular FormulaC16H8O2S2
Molecular Weight296.37 g/mol
Exact Mass296.00
IUPAC Name(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C2/Sc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-
InChIKeyJOUDBUYBGJYFFP-NXVVXOECSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 3033973) is (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is O=C1/C(=C2/Sc3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is JOUDBUYBGJYFFP-NXVVXOECSA-N. The full InChI is InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-.
What are the key properties of (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 296.37 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 3033973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).