(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C20H22N2O2S2 — CID 98204178

IUPAC(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1cccc2c1O[C@@]1(C)[C@@H](C)[C@H]2NC(=S)N1c1cccc(SC)c1
InChIInChI=1S/C20H22N2O2S2/c1-12-17-15-9-6-10-16(23-3)18(15)24-20(12,2)22(19(25)21-17)13-7-5-8-14(11-13)26-4/h5-12,17H,1-4H3,(H,21,25)/t12-,17+,20-/m0/s1
InChIKeyPOGWQUQWPQMAKK-TUIFFPIZSA-N
MW386.54 g/mol
LogP4.60
Rot. Bonds3

About (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98204178) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98204178
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1cccc2c1O[C@@]1(C)[C@@H](C)[C@H]2NC(=S)N1c1cccc(SC)c1
InChIInChI=1S/C20H22N2O2S2/c1-12-17-15-9-6-10-16(23-3)18(15)24-20(12,2)22(19(25)21-17)13-7-5-8-14(11-13)26-4/h5-12,17H,1-4H3,(H,21,25)/t12-,17+,20-/m0/s1
InChIKeyPOGWQUQWPQMAKK-TUIFFPIZSA-N
XLogP4.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-9,13-dimethyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 3669289
10-(4-fluorophenyl)-6-methoxy-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46251260
10-ethyl-6-methoxy-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460852
methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 46249784
(1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124775497
ethyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045133
(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045249
prop-2-enyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611855
(1R,9S,13S)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611602
ethyl (1R,9S,13R)-6-methoxy-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045172
methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98752209
(1S,9S,13S)-N-(4-chlorophenyl)-6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611503

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98204178) is (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-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,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COc1cccc2c1O[C@@]1(C)[C@@H](C)[C@H]2NC(=S)N1c1cccc(SC)c1.
What is the InChIKey of (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is POGWQUQWPQMAKK-TUIFFPIZSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-12-17-15-9-6-10-16(23-3)18(15)24-20(12,2)22(19(25)21-17)13-7-5-8-14(11-13)26-4/h5-12,17H,1-4H3,(H,21,25)/t12-,17+,20-/m0/s1.
What are the key properties of (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 386.54 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98204178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).