1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone

C18H16N2O2S — CID 98157793

IUPAC1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
SMILESCC(=O)[C@H]1[C@H]2NC(=S)N[C@@]1(c1ccccc1)Oc1ccccc12
InChIInChI=1S/C18H16N2O2S/c1-11(21)15-16-13-9-5-6-10-14(13)22-18(15,20-17(23)19-16)12-7-3-2-4-8-12/h2-10,15-16H,1H3,(H2,19,20,23)/t15-,16-,18-/m0/s1
InChIKeyUBZZELJZQKZTOC-BQFCYCMXSA-N
MW324.41 g/mol
LogP2.66
Rot. Bonds2

About 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone

1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone (PubChem CID 98157793) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
PubChem CID98157793
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
SMILESCC(=O)[C@H]1[C@H]2NC(=S)N[C@@]1(c1ccccc1)Oc1ccccc12
InChIInChI=1S/C18H16N2O2S/c1-11(21)15-16-13-9-5-6-10-14(13)22-18(15,20-17(23)19-16)12-7-3-2-4-8-12/h2-10,15-16H,1H3,(H2,19,20,23)/t15-,16-,18-/m0/s1
InChIKeyUBZZELJZQKZTOC-BQFCYCMXSA-N
XLogP2.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone with MolForge

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Related Compounds

(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 23846841
prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98045714
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
CID 100822502
(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611756
(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98146204
4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3339497
9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
CID 134812916
ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245
(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045264
methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 718060
methyl (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 852581
(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045682

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone?
The IUPAC name of 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone (CID 98157793) is 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone.
What is the SMILES notation for 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone?
The canonical SMILES for 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone is CC(=O)[C@H]1[C@H]2NC(=S)N[C@@]1(c1ccccc1)Oc1ccccc12.
What is the InChIKey of 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone?
The InChIKey is UBZZELJZQKZTOC-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11(21)15-16-13-9-5-6-10-14(13)22-18(15,20-17(23)19-16)12-7-3-2-4-8-12/h2-10,15-16H,1H3,(H2,19,20,23)/t15-,16-,18-/m0/s1.
What are the key properties of 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone?
1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone has a molecular weight of 324.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone is sourced from PubChem (CID 98157793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).