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

C18H16N2O2S — CID 124537406

IUPAC1-[(1R,9S,13R)-10-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(c3ccccc3)[C@H]1Oc1ccccc12
InChIInChI=1S/C18H16N2O2S/c1-11(21)15-16-13-9-5-6-10-14(13)22-17(15)20(18(23)19-16)12-7-3-2-4-8-12/h2-10,15-17H,1H3,(H,19,23)/t15-,16+,17+/m1/s1
InChIKeyRWPOABBUOYJRBT-IKGGRYGDSA-N
MW324.41 g/mol
LogP3.05
Rot. Bonds2

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

1-[(1R,9S,13R)-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone (PubChem CID 124537406) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(1R,9S,13R)-10-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,9S,13R)-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
PubChem CID124537406
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-[(1R,9S,13R)-10-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(c3ccccc3)[C@H]1Oc1ccccc12
InChIInChI=1S/C18H16N2O2S/c1-11(21)15-16-13-9-5-6-10-14(13)22-17(15)20(18(23)19-16)12-7-3-2-4-8-12/h2-10,15-17H,1H3,(H,19,23)/t15-,16+,17+/m1/s1
InChIKeyRWPOABBUOYJRBT-IKGGRYGDSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S,13R)-10-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,9S,13R)-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone (CID 124537406) is 1-[(1R,9S,13R)-10-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,9S,13R)-10-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,9S,13R)-10-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(c3ccccc3)[C@H]1Oc1ccccc12.
What is the InChIKey of 1-[(1R,9S,13R)-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone?
The InChIKey is RWPOABBUOYJRBT-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11(21)15-16-13-9-5-6-10-14(13)22-17(15)20(18(23)19-16)12-7-3-2-4-8-12/h2-10,15-17H,1H3,(H,19,23)/t15-,16+,17+/m1/s1.
What are the key properties of 1-[(1R,9S,13R)-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone?
1-[(1R,9S,13R)-10-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 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S,13R)-10-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 124537406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).