(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione

C13H14N2OS — CID 100822502

IUPAC(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
SMILESS=C1N[C@H]2c3ccccc3O[C@@]3(CCC[C@@H]23)N1
InChIInChI=1S/C13H14N2OS/c17-12-14-11-8-4-1-2-6-10(8)16-13(15-12)7-3-5-9(11)13/h1-2,4,6,9,11H,3,5,7H2,(H2,14,15,17)/t9-,11-,13+/m0/s1
InChIKeyYXZRFJLFCAQZSY-XHVZSJERSA-N
MW246.33 g/mol
LogP2.09
Rot. Bonds

About (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione

(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione (PubChem CID 100822502) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione.

Molecular Properties

Compound Name(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
PubChem CID100822502
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
SMILESS=C1N[C@H]2c3ccccc3O[C@@]3(CCC[C@@H]23)N1
InChIInChI=1S/C13H14N2OS/c17-12-14-11-8-4-1-2-6-10(8)16-13(15-12)7-3-5-9(11)13/h1-2,4,6,9,11H,3,5,7H2,(H2,14,15,17)/t9-,11-,13+/m0/s1
InChIKeyYXZRFJLFCAQZSY-XHVZSJERSA-N
XLogP2.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 23846841
(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 100872960
(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
CID 98159599
(1R,9S,10S)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
CID 7279011
9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
CID 134812916
1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
CID 98157793
(1R,9R,10S,17S)-N-(2-methoxyphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 100888965
(1R,9R,10R,17S)-N-(3-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581055
(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione
CID 98398283
(1S,9S,10R,17R)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 98135605
(1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98668327

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione?
The IUPAC name of (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione (CID 100822502) is (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione.
What is the SMILES notation for (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione?
The canonical SMILES for (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione is S=C1N[C@H]2c3ccccc3O[C@@]3(CCC[C@@H]23)N1.
What is the InChIKey of (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione?
The InChIKey is YXZRFJLFCAQZSY-XHVZSJERSA-N. The full InChI is InChI=1S/C13H14N2OS/c17-12-14-11-8-4-1-2-6-10(8)16-13(15-12)7-3-5-9(11)13/h1-2,4,6,9,11H,3,5,7H2,(H2,14,15,17)/t9-,11-,13+/m0/s1.
What are the key properties of (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione?
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione has a molecular weight of 246.33 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione is sourced from PubChem (CID 100822502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).