(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C20H22N2OS — CID 98352916

IUPAC(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(C)cc23)cc1
InChIInChI=1S/C20H22N2OS/c1-4-14-6-8-15(9-7-14)22-19(24)21-17-12-20(22,3)23-18-10-5-13(2)11-16(17)18/h5-11,17H,4,12H2,1-3H3,(H,21,24)/t17-,20+/m0/s1
InChIKeyMIPZNQGCJHYJGW-FXAWDEMLSA-N
MW338.48 g/mol
LogP4.49
Rot. Bonds2

About (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98352916) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98352916
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(C)cc23)cc1
InChIInChI=1S/C20H22N2OS/c1-4-14-6-8-15(9-7-14)22-19(24)21-17-12-20(22,3)23-18-10-5-13(2)11-16(17)18/h5-11,17H,4,12H2,1-3H3,(H,21,24)/t17-,20+/m0/s1
InChIKeyMIPZNQGCJHYJGW-FXAWDEMLSA-N
XLogP4.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 16956300
10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46369535
(1S,9S)-4-ethyl-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 9153639
methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 46369517
(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98175504
4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46287646
(1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 51006971
4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 18591005
(1S,9S)-4-chloro-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83273845
(1S,9R)-10-(4-ethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6589419
9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608057
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98352916) is (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(C)cc23)cc1.
What is the InChIKey of (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is MIPZNQGCJHYJGW-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-14-6-8-15(9-7-14)22-19(24)21-17-12-20(22,3)23-18-10-5-13(2)11-16(17)18/h5-11,17H,4,12H2,1-3H3,(H,21,24)/t17-,20+/m0/s1.
What are the key properties of (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 338.48 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98352916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).