(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C19H19N3O3S — CID 98148662

IUPAC(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1ccccc1N1C(=S)N[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@]1(C)[C@@H]2C
InChIInChI=1S/C19H19N3O3S/c1-11-6-4-5-7-15(11)21-18(26)20-17-12(2)19(21,3)25-16-9-8-13(22(23)24)10-14(16)17/h4-10,12,17H,1-3H3,(H,20,26)/t12-,17+,19-/m1/s1
InChIKeyWOKWOXLNVYXFJG-JLBUNGTFSA-N
MW369.45 g/mol
LogP4.08
Rot. Bonds2

About (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98148662) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98148662
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1ccccc1N1C(=S)N[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@]1(C)[C@@H]2C
InChIInChI=1S/C19H19N3O3S/c1-11-6-4-5-7-15(11)21-18(26)20-17-12(2)19(21,3)25-16-9-8-13(22(23)24)10-14(16)17/h4-10,12,17H,1-3H3,(H,20,26)/t12-,17+,19-/m1/s1
InChIKeyWOKWOXLNVYXFJG-JLBUNGTFSA-N
XLogP4.08
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,9S,13S)-10-(2,3-dimethylphenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 100892099
(1S,9R,13R)-10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50904347
9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 3374255
(1R,9S,13R)-4-bromo-N,N,9-trimethyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98168937
(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045427
ethyl (1R,9S,13S)-10-(4-fluorophenyl)-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045191
(1S,9S,10S)-6-nitro-16-phenyl-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione
CID 99736885
(1S,9R,13R)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046545
9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608056
4-bromo-9,10,13-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460832
10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46248038
ethyl (1S,9S,13S)-10-(2-methoxyethyl)-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 7299275

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98148662) is (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-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,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is Cc1ccccc1N1C(=S)N[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@]1(C)[C@@H]2C.
What is the InChIKey of (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is WOKWOXLNVYXFJG-JLBUNGTFSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-6-4-5-7-15(11)21-18(26)20-17-12(2)19(21,3)25-16-9-8-13(22(23)24)10-14(16)17/h4-10,12,17H,1-3H3,(H,20,26)/t12-,17+,19-/m1/s1.
What are the key properties of (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 369.45 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98148662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).