ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C18H24N2O5S — CID 98383938

IUPACethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C18H24N2O5S/c1-5-24-16(21)13-14-11-7-6-8-12(23-4)15(11)25-18(13,2)20(9-10-22-3)17(26)19-14/h6-8,13-14H,5,9-10H2,1-4H3,(H,19,26)/t13-,14+,18+/m1/s1
InChIKeyNOMWJCUVUPIXQK-GLJUWKHASA-N
MW380.47 g/mol
LogP1.86
Rot. Bonds6

About ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98383938) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98383938
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C18H24N2O5S/c1-5-24-16(21)13-14-11-7-6-8-12(23-4)15(11)25-18(13,2)20(9-10-22-3)17(26)19-14/h6-8,13-14H,5,9-10H2,1-4H3,(H,19,26)/t13-,14+,18+/m1/s1
InChIKeyNOMWJCUVUPIXQK-GLJUWKHASA-N
XLogP1.86
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Related Compounds

ethyl (1S,9R,13R)-6-ethoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045304
ethyl (1S,9S,13R)-10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 11870198
methyl 10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3624909
ethyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045133
ethyl (1R,9S,13R)-6-methoxy-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045172
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 10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3699481
ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045157
ethyl (1S,9S,13R)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 41109697
ethyl (1R,9R,13R)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 92957342
ethyl (1S,9S,13S)-4-bromo-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 92694024
ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98046540

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98383938) is ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOC(=O)[C@H]1[C@H]2NC(=S)N(CCOC)[C@@]1(C)Oc1c(OC)cccc12.
What is the InChIKey of ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is NOMWJCUVUPIXQK-GLJUWKHASA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-24-16(21)13-14-11-7-6-8-12(23-4)15(11)25-18(13,2)20(9-10-22-3)17(26)19-14/h6-8,13-14H,5,9-10H2,1-4H3,(H,19,26)/t13-,14+,18+/m1/s1.
What are the key properties of ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 98383938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).