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

C16H8O2S2 — CID 102187193

IUPAC(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one
SMILESO=C1/C(=C2/SC(=O)c3ccccc32)Sc2ccccc21
InChIInChI=1S/C16H8O2S2/c17-13-11-7-3-4-8-12(11)19-15(13)14-9-5-1-2-6-10(9)16(18)20-14/h1-8H/b15-14-
InChIKeyDDZOPCRKPVZNLG-PFONDFGASA-N
MW296.37 g/mol
LogP4.23
Rot. Bonds

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

(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one (PubChem CID 102187193) has the molecular formula C16H8O2S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one.

Molecular Properties

Compound Name(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one
PubChem CID102187193
Molecular FormulaC16H8O2S2
Molecular Weight296.37 g/mol
Exact Mass296.00
IUPAC Name(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one
SMILESO=C1/C(=C2/SC(=O)c3ccccc32)Sc2ccccc21
InChIInChI=1S/C16H8O2S2/c17-13-11-7-3-4-8-12(11)19-15(13)14-9-5-1-2-6-10(9)16(18)20-14/h1-8H/b15-14-
InChIKeyDDZOPCRKPVZNLG-PFONDFGASA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4,7-dimethyl-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 3034868
1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 67416369
(5Z)-5-(3-oxo-1-benzothiophen-2-ylidene)furan-2-one
CID 50901765
ethane;2-methylidene-1-benzothiophen-3-one
CID 91303028
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 71242732
(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 139913803
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one
CID 692138
(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
CID 10682252

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one?
The IUPAC name of (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one (CID 102187193) is (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one.
What is the SMILES notation for (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one?
The canonical SMILES for (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one is O=C1/C(=C2/SC(=O)c3ccccc32)Sc2ccccc21.
What is the InChIKey of (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one?
The InChIKey is DDZOPCRKPVZNLG-PFONDFGASA-N. The full InChI is InChI=1S/C16H8O2S2/c17-13-11-7-3-4-8-12(11)19-15(13)14-9-5-1-2-6-10(9)16(18)20-14/h1-8H/b15-14-.
What are the key properties of (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one?
(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one has a molecular weight of 296.37 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one is sourced from PubChem (CID 102187193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).