ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C14H16N2O3S — CID 124536143

IUPACethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=S)N(C)[C@H]1Oc1ccccc12
InChIInChI=1S/C14H16N2O3S/c1-3-18-13(17)10-11-8-6-4-5-7-9(8)19-12(10)16(2)14(20)15-11/h4-7,10-12H,3H2,1-2H3,(H,15,20)/t10-,11-,12-/m0/s1
InChIKeyBMAQWZRPNUSXEC-SRVKXCTJSA-N
MW292.36 g/mol
LogP1.45
Rot. Bonds2

About ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 124536143) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID124536143
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=S)N(C)[C@H]1Oc1ccccc12
InChIInChI=1S/C14H16N2O3S/c1-3-18-13(17)10-11-8-6-4-5-7-9(8)19-12(10)16(2)14(20)15-11/h4-7,10-12H,3H2,1-2H3,(H,15,20)/t10-,11-,12-/m0/s1
InChIKeyBMAQWZRPNUSXEC-SRVKXCTJSA-N
XLogP1.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245
1-[(1R,9S,13R)-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
CID 124537406
ethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 5070550
ethyl (1S,9R,13S)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 6591856
ethyl (1S,9S,13R)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 7125841
ethyl (1R,9S,13S)-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98351434
ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 92694018
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 141272617
ethyl 6-ethoxy-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3500759
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 124536143) is ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is CCOC(=O)[C@H]1[C@H]2NC(=S)N(C)[C@H]1Oc1ccccc12.
What is the InChIKey of ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is BMAQWZRPNUSXEC-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-18-13(17)10-11-8-6-4-5-7-9(8)19-12(10)16(2)14(20)15-11/h4-7,10-12H,3H2,1-2H3,(H,15,20)/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9S,13S)-10-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 124536143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).