(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

C25H18O6S2 — CID 20643599

IUPAC(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)/C(=C\C=C\C1=C(C)c3ccc4ccccc4c3S1(=O)=O)C2=O
InChIInChI=1S/C25H18O6S2/c1-15-18-12-10-16-6-3-4-7-19(16)25(18)33(29,30)21(15)8-5-9-22-24(26)20-13-11-17(31-2)14-23(20)32(22,27)28/h3-14H,1-2H3/b8-5+,22-9-
InChIKeyDFSFJNDWGNWMKQ-UPFJJGCZSA-N
MW478.55 g/mol
LogP4.48
Rot. Bonds3

About (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 20643599) has the molecular formula C25H18O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID20643599
Molecular FormulaC25H18O6S2
Molecular Weight478.55 g/mol
Exact Mass478.05
IUPAC Name(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)/C(=C\C=C\C1=C(C)c3ccc4ccccc4c3S1(=O)=O)C2=O
InChIInChI=1S/C25H18O6S2/c1-15-18-12-10-16-6-3-4-7-19(16)25(18)33(29,30)21(15)8-5-9-22-24(26)20-13-11-17(31-2)14-23(20)32(22,27)28/h3-14H,1-2H3/b8-5+,22-9-
InChIKeyDFSFJNDWGNWMKQ-UPFJJGCZSA-N
XLogP4.48
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one with MolForge

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Related Compounds

7-Methoxy-1,1-dioxo-2-phenylthiochromen-4-one
CID 339170
6-Methoxy-3-thiahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4(9),5,7,12,14,16(24),17,19,21-undecaen-10-one
CID 12174415
4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride
CID 122234226
[6-Methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-trifluoromethylsulfonyloxyphenyl]methanone
CID 18925543
[4-[6-Methoxy-2-(4-methylphenyl)-1-benzothiophene-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 23381848
[[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760371
[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 161036211
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate
CID 171849237
4-Fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849238
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1,1-difluoroethanesulfonate
CID 175634166
2-(Benzenesulfonyl)-1-(6-methoxynaphthalen-2-yl)ethanone
CID 135020170
1-(6-Methoxynaphthalen-2-yl)-2-(4-methylphenyl)sulfonylethanone
CID 135020171

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 20643599) is (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is COc1ccc2c(c1)S(=O)(=O)/C(=C\C=C\C1=C(C)c3ccc4ccccc4c3S1(=O)=O)C2=O.
What is the InChIKey of (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is DFSFJNDWGNWMKQ-UPFJJGCZSA-N. The full InChI is InChI=1S/C25H18O6S2/c1-15-18-12-10-16-6-3-4-7-19(16)25(18)33(29,30)21(15)8-5-9-22-24(26)20-13-11-17(31-2)14-23(20)32(22,27)28/h3-14H,1-2H3/b8-5+,22-9-.
What are the key properties of (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 478.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 20643599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).