5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26N2O2S — CID 73138869

IUPAC5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cc3ccccc3s2)ccc2n1CC1CC2CN(C2CCOCC2)C1
InChIInChI=1S/C24H26N2O2S/c27-24-20(23-12-17-3-1-2-4-22(17)29-23)5-6-21-18-11-16(14-26(21)24)13-25(15-18)19-7-9-28-10-8-19/h1-6,12,16,18-19H,7-11,13-15H2
InChIKeyFZOPDMKRYRAVNW-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.33
Rot. Bonds2

About 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73138869) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID73138869
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cc3ccccc3s2)ccc2n1CC1CC2CN(C2CCOCC2)C1
InChIInChI=1S/C24H26N2O2S/c27-24-20(23-12-17-3-1-2-4-22(17)29-23)5-6-21-18-11-16(14-26(21)24)13-25(15-18)19-7-9-28-10-8-19/h1-6,12,16,18-19H,7-11,13-15H2
InChIKeyFZOPDMKRYRAVNW-UHFFFAOYSA-N
XLogP4.33
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9S)-3-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076700
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7155379
(1R,9R)-11-(oxan-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163098876
(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915560
5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133970
(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885357
5-(1-benzothiophen-2-yl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73138859
2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
CID 11913344
(1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7672692
5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693695
(1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 11911968
11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579279

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73138869) is 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cc3ccccc3s2)ccc2n1CC1CC2CN(C2CCOCC2)C1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FZOPDMKRYRAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-24-20(23-12-17-3-1-2-4-22(17)29-23)5-6-21-18-11-16(14-26(21)24)13-25(15-18)19-7-9-28-10-8-19/h1-6,12,16,18-19H,7-11,13-15H2.
What are the key properties of 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.55 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73138869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).