(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

C20H21N3O3S — CID 100892099

IUPAC(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
SMILESCc1cccc(N2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@@]2(C)[C@H]3C)c1C
InChIInChI=1S/C20H21N3O3S/c1-11-6-5-7-16(12(11)2)22-19(27)21-18-13(3)20(22,4)26-17-9-8-14(23(24)25)10-15(17)18/h5-10,13,18H,1-4H3,(H,21,27)/t13-,18+,20-/m0/s1
InChIKeyWRQLVEAJOXAPGA-VIZZQPHQSA-N
MW383.47 g/mol
LogP4.39
Rot. Bonds2

About (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

(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 (PubChem CID 100892099) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100892099
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(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
SMILESCc1cccc(N2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@@]2(C)[C@H]3C)c1C
InChIInChI=1S/C20H21N3O3S/c1-11-6-5-7-16(12(11)2)22-19(27)21-18-13(3)20(22,4)26-17-9-8-14(23(24)25)10-15(17)18/h5-10,13,18H,1-4H3,(H,21,27)/t13-,18+,20-/m0/s1
InChIKeyWRQLVEAJOXAPGA-VIZZQPHQSA-N
XLogP4.39
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.39
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

(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
(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
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
10-(2,3-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 3394505
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
(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
N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3398716
(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
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-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 71821201

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@@]2(C)[C@H]3C)c1C.
What is the InChIKey of (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?
The InChIKey is WRQLVEAJOXAPGA-VIZZQPHQSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-6-5-7-16(12(11)2)22-19(27)21-18-13(3)20(22,4)26-17-9-8-14(23(24)25)10-15(17)18/h5-10,13,18H,1-4H3,(H,21,27)/t13-,18+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.47 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100892099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).