(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H22N2O3S2 — CID 162915560

IUPAC(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cc3ccccc3s2)ccc2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H22N2O3S2/c28-25-21(24-13-18-6-4-5-9-23(18)31-24)10-11-22-19-12-17(15-27(22)25)14-26(16-19)32(29,30)20-7-2-1-3-8-20/h1-11,13,17,19H,12,14-16H2/t17-,19-/m1/s1
InChIKeyPRAZLXRCTRLGSG-IEBWSBKVSA-N
MW462.60 g/mol
LogP4.54
Rot. Bonds3

About (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162915560) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162915560
Molecular FormulaC25H22N2O3S2
Molecular Weight462.60 g/mol
Exact Mass462.11
IUPAC Name(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cc3ccccc3s2)ccc2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H22N2O3S2/c28-25-21(24-13-18-6-4-5-9-23(18)31-24)10-11-22-19-12-17(15-27(22)25)14-26(16-19)32(29,30)20-7-2-1-3-8-20/h1-11,13,17,19H,12,14-16H2/t17-,19-/m1/s1
InChIKeyPRAZLXRCTRLGSG-IEBWSBKVSA-N
XLogP4.54
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

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
11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452215
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
(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
3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 163072804
N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide
CID 78452391
N-[4-[[(1R,9R)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide
CID 7144170
3-(1-benzothiophen-2-yl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452390
(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
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
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,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162883639

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cc3ccccc3s2)ccc2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PRAZLXRCTRLGSG-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c28-25-21(24-13-18-6-4-5-9-23(18)31-24)10-11-22-19-12-17(15-27(22)25)14-26(16-19)32(29,30)20-7-2-1-3-8-20/h1-11,13,17,19H,12,14-16H2/t17-,19-/m1/s1.
What are the key properties of (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 462.60 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162915560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).