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

C15H16N2OS — CID 7685286

IUPAC(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2cccs2)c2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2/t10-,11+/m0/s1
InChIKeyXSEHVHDBJGYDGF-WDEREUQCSA-N
MW272.37 g/mol
LogP2.28
Rot. Bonds1

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

(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7685286) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7685286
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2cccs2)c2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2/t10-,11+/m0/s1
InChIKeyXSEHVHDBJGYDGF-WDEREUQCSA-N
XLogP2.28
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685277
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-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162853379
(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
(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
(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11023494
3-ethyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 22987796
3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 7682252
(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885191
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,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione
CID 118864086

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7685286) is (1R,9S)-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,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2cccs2)c2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XSEHVHDBJGYDGF-WDEREUQCSA-N. The full InChI is InChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2/t10-,11+/m0/s1.
What are the key properties of (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 272.37 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7685286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).