(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C15H17N2OS+ — CID 11885191

IUPAC(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccs2)ccc2n1C[C@@H]1C[NH2+]C[C@H]2C1
InChIInChI=1S/C15H16N2OS/c18-15-12(14-2-1-5-19-14)3-4-13-11-6-10(7-16-8-11)9-17(13)15/h1-5,10-11,16H,6-9H2/p+1/t10-,11+/m0/s1
InChIKeyNUGGXSMWPXNATG-WDEREUQCSA-O
MW273.38 g/mol
LogP1.26
Rot. Bonds1

About (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11885191) has the molecular formula C15H17N2OS+ and a molecular weight of 273.38 g/mol. Its IUPAC name is (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11885191
Molecular FormulaC15H17N2OS+
Molecular Weight273.38 g/mol
Exact Mass273.11
IUPAC Name(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccs2)ccc2n1C[C@@H]1C[NH2+]C[C@H]2C1
InChIInChI=1S/C15H16N2OS/c18-15-12(14-2-1-5-19-14)3-4-13-11-6-10(7-16-8-11)9-17(13)15/h1-5,10-11,16H,6-9H2/p+1/t10-,11+/m0/s1
InChIKeyNUGGXSMWPXNATG-WDEREUQCSA-O
XLogP1.26
TPSA38.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,9R)-11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162908750
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
11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133799
(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143976
6-oxo-N-propan-2-yl-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 78452202
(1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809485
(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885311
(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
CID 139062774
N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide
CID 11867201
(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685286
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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11885191) is (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccs2)ccc2n1C[C@@H]1C[NH2+]C[C@H]2C1.
What is the InChIKey of (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NUGGXSMWPXNATG-WDEREUQCSA-O. The full InChI is InChI=1S/C15H16N2OS/c18-15-12(14-2-1-5-19-14)3-4-13-11-6-10(7-16-8-11)9-17(13)15/h1-5,10-11,16H,6-9H2/p+1/t10-,11+/m0/s1.
What are the key properties of (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 273.38 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11885191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).