1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one

C25H16O6S2 — CID 91406597

IUPAC1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
SMILESO=C1C(=CC(C=C2C(=O)c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C25H16O6S2/c26-24-18-10-4-6-12-20(18)32(28,29)22(24)14-17(16-8-2-1-3-9-16)15-23-25(27)19-11-5-7-13-21(19)33(23,30)31/h1-15,17H
InChIKeyWKACYUKFBYBZCK-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.88
Rot. Bonds3

About 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one

1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one (PubChem CID 91406597) has the molecular formula C25H16O6S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
PubChem CID91406597
Molecular FormulaC25H16O6S2
Molecular Weight476.53 g/mol
Exact Mass476.04
IUPAC Name1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
SMILESO=C1C(=CC(C=C2C(=O)c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C25H16O6S2/c26-24-18-10-4-6-12-20(18)32(28,29)22(24)14-17(16-8-2-1-3-9-16)15-23-25(27)19-11-5-7-13-21(19)33(23,30)31/h1-15,17H
InChIKeyWKACYUKFBYBZCK-UHFFFAOYSA-N
XLogP3.88
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 91384916
(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 12067740
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
CID 117061012
2,3-dibromo-1,1-dioxothiochromen-4-one
CID 12614496
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617
(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
CID 20617930
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile
CID 149082460
2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 176900604
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one?
The IUPAC name of 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one (CID 91406597) is 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one is O=C1C(=CC(C=C2C(=O)c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one?
The InChIKey is WKACYUKFBYBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O6S2/c26-24-18-10-4-6-12-20(18)32(28,29)22(24)14-17(16-8-2-1-3-9-16)15-23-25(27)19-11-5-7-13-21(19)33(23,30)31/h1-15,17H.
What are the key properties of 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one?
1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one has a molecular weight of 476.53 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 91406597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).