(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C21H24N2O2S — CID 98289744

IUPAC(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1CCc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-3-24-18-11-7-10-16-17-14-21(2,25-19(16)18)23(20(26)22-17)13-12-15-8-5-4-6-9-15/h4-11,17H,3,12-14H2,1-2H3,(H,22,26)/t17-,21+/m1/s1
InChIKeyAUJUGURRBMKQNU-UTKZUKDTSA-N
MW368.50 g/mol
LogP4.06
Rot. Bonds5

About (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98289744) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98289744
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1CCc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-3-24-18-11-7-10-16-17-14-21(2,25-19(16)18)23(20(26)22-17)13-12-15-8-5-4-6-9-15/h4-11,17H,3,12-14H2,1-2H3,(H,22,26)/t17-,21+/m1/s1
InChIKeyAUJUGURRBMKQNU-UTKZUKDTSA-N
XLogP4.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.06
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 (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98289744) is (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1CCc1ccccc1.
What is the InChIKey of (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is AUJUGURRBMKQNU-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-3-24-18-11-7-10-16-17-14-21(2,25-19(16)18)23(20(26)22-17)13-12-15-8-5-4-6-9-15/h4-11,17H,3,12-14H2,1-2H3,(H,22,26)/t17-,21+/m1/s1.
What are the key properties of (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 368.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98289744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).