ethyl (1R,9S,13S)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C17H22N2O4S — CID 98611432

IUPACethyl (1R,9S,13S)-10-ethyl-4-methoxy-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(CC)[C@@]1(C)Oc1ccc(OC)cc12
InChIInChI=1S/C17H22N2O4S/c1-5-19-16(24)18-14-11-9-10(21-4)7-8-12(11)23-17(19,3)13(14)15(20)22-6-2/h7-9,13-14H,5-6H2,1-4H3,(H,18,24)/t13-,14+,17+/m1/s1
InChIKeyJBSLWVQWZUIFCE-KEYYUXOJSA-N
MW350.44 g/mol
LogP2.23
Rot. Bonds4

About ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98611432) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98611432
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl (1R,9S,13S)-10-ethyl-4-methoxy-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(CC)[C@@]1(C)Oc1ccc(OC)cc12
InChIInChI=1S/C17H22N2O4S/c1-5-19-16(24)18-14-11-9-10(21-4)7-8-12(11)23-17(19,3)13(14)15(20)22-6-2/h7-9,13-14H,5-6H2,1-4H3,(H,18,24)/t13-,14+,17+/m1/s1
InChIKeyJBSLWVQWZUIFCE-KEYYUXOJSA-N
XLogP2.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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 (1R,9S,13S)-4-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 98045131
ethyl (1R,9S,13S)-10-(2,6-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351517
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 (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
ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045318
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,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
ethyl (1R,9S,13R)-4-chloro-10-(3-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98148702
(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124746328
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045165

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98611432) is ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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)-10-ethyl-4-methoxy-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)-10-ethyl-4-methoxy-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(CC)[C@@]1(C)Oc1ccc(OC)cc12.
What is the InChIKey of ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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 JBSLWVQWZUIFCE-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-19-16(24)18-14-11-9-10(21-4)7-8-12(11)23-17(19,3)13(14)15(20)22-6-2/h7-9,13-14H,5-6H2,1-4H3,(H,18,24)/t13-,14+,17+/m1/s1.
What are the key properties of ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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)-10-ethyl-4-methoxy-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 350.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9S,13S)-10-ethyl-4-methoxy-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 98611432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).