7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C24H25NO7S — CID 163146922

IUPAC7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCOc1ccc(C=C2Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC
InChIInChI=1S/C24H25NO7S/c1-14-23-16(11-25(13-31-23)17-6-7-33(27,28)12-17)10-18-22(26)21(32-24(14)18)9-15-4-5-19(29-2)20(8-15)30-3/h4-5,8-10,17H,6-7,11-13H2,1-3H3/t17-/m0/s1
InChIKeyLXSDIFJXEXPUOG-KRWDZBQOSA-N
MW471.53 g/mol
LogP2.97
Rot. Bonds4

About 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 163146922) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID163146922
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCOc1ccc(C=C2Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC
InChIInChI=1S/C24H25NO7S/c1-14-23-16(11-25(13-31-23)17-6-7-33(27,28)12-17)10-18-22(26)21(32-24(14)18)9-15-4-5-19(29-2)20(8-15)30-3/h4-5,8-10,17H,6-7,11-13H2,1-3H3/t17-/m0/s1
InChIKeyLXSDIFJXEXPUOG-KRWDZBQOSA-N
XLogP2.97
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one with MolForge

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Related Compounds

(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110275986
(7E)-3-(1,1-dioxothiolan-3-yl)-7-[(3-methoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 42649397
(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39733984
(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276009
3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(3-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 162809482
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
(2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276322
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276230
(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-ylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282599
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-8-(1,1-dioxothiolan-3-yl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276245
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276382

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 163146922) is 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is COc1ccc(C=C2Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1OC.
What is the InChIKey of 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is LXSDIFJXEXPUOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-14-23-16(11-25(13-31-23)17-6-7-33(27,28)12-17)10-18-22(26)21(32-24(14)18)9-15-4-5-19(29-2)20(8-15)30-3/h4-5,8-10,17H,6-7,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 471.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 163146922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).