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

C20H18O4S2 — CID 139913803

IUPAC(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCCOS1(OCC)/C(=C2\Sc3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C20H18O4S2/c1-3-23-26(24-4-2)16-12-8-6-10-14(16)18(22)20(26)19-17(21)13-9-5-7-11-15(13)25-19/h5-12H,3-4H2,1-2H3/b20-19-
InChIKeyKDEOKBCKJLXNND-VXPUYCOJSA-N
MW386.49 g/mol
LogP5.15
Rot. Bonds4

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

(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 139913803) has the molecular formula C20H18O4S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID139913803
Molecular FormulaC20H18O4S2
Molecular Weight386.49 g/mol
Exact Mass386.06
IUPAC Name(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCCOS1(OCC)/C(=C2\Sc3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C20H18O4S2/c1-3-23-26(24-4-2)16-12-8-6-10-14(16)18(22)20(26)19-17(21)13-9-5-7-11-15(13)25-19/h5-12H,3-4H2,1-2H3/b20-19-
InChIKeyKDEOKBCKJLXNND-VXPUYCOJSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one
CID 102187193
(2Z)-4,7-dimethyl-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 3034868
ethane;2-methylidene-1-benzothiophen-3-one
CID 91303028
(5Z)-5-(3-oxo-1-benzothiophen-2-ylidene)furan-2-one
CID 50901765
(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
CID 10682252
N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
CID 5227101
1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 67416369
(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one
CID 695423
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
anthracene-9,10-dione;propane
CID 162068050
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
butane;2,3-diamino-10-methylidenebenzo[g][1,4]benzodithiin-5-one
CID 142853289

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 139913803) is (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is CCOS1(OCC)/C(=C2\Sc3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is KDEOKBCKJLXNND-VXPUYCOJSA-N. The full InChI is InChI=1S/C20H18O4S2/c1-3-23-26(24-4-2)16-12-8-6-10-14(16)18(22)20(26)19-17(21)13-9-5-7-11-15(13)25-19/h5-12H,3-4H2,1-2H3/b20-19-.
What are the key properties of (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 386.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 139913803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).