(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H22N2O3S2 — CID 7685277

IUPAC(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2
InChIInChI=1S/C18H22N2O3S2/c1-2-8-25(22,23)19-10-13-9-14(12-19)18-15(16-4-3-7-24-16)5-6-17(21)20(18)11-13/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyYSXOLAPMLLWJDQ-UONOGXRCSA-N
MW378.52 g/mol
LogP2.74
Rot. Bonds4

About (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7685277) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7685277
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2
InChIInChI=1S/C18H22N2O3S2/c1-2-8-25(22,23)19-10-13-9-14(12-19)18-15(16-4-3-7-24-16)5-6-17(21)20(18)11-13/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyYSXOLAPMLLWJDQ-UONOGXRCSA-N
XLogP2.74
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(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
(1R,9R)-3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674797
3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523033
(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685286
(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682249
(1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162853379
(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533597
11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78524302
(1R,9R)-11-benzyl-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682244
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-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7685277) is (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2.
What is the InChIKey of (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YSXOLAPMLLWJDQ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-2-8-25(22,23)19-10-13-9-14(12-19)18-15(16-4-3-7-24-16)5-6-17(21)20(18)11-13/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7685277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).