methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C24H28N2O4S — CID 98610296

IUPACmethyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)OC)[C@H]2NC(=S)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H28N2O4S/c1-6-29-18-9-7-8-17-20-19(22(27)28-5)24(4,30-21(17)18)26(23(31)25-20)16-12-10-15(11-13-16)14(2)3/h7-14,19-20H,6H2,1-5H3,(H,25,31)/t19-,20+,24+/m1/s1
InChIKeyMGQXDGSNJIXDRX-NMMYMHLASA-N
MW440.57 g/mol
LogP4.54
Rot. Bonds5

About methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98610296) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98610296
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namemethyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)OC)[C@H]2NC(=S)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H28N2O4S/c1-6-29-18-9-7-8-17-20-19(22(27)28-5)24(4,30-21(17)18)26(23(31)25-20)16-12-10-15(11-13-16)14(2)3/h7-14,19-20H,6H2,1-5H3,(H,25,31)/t19-,20+,24+/m1/s1
InChIKeyMGQXDGSNJIXDRX-NMMYMHLASA-N
XLogP4.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-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,13R)-6-ethoxy-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 98611398
methyl (1R,9S,13S)-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 98752209
methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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 124773333
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,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
(1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045768
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
(1R,9S,13S)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124747475
methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 46249784
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98610296) is methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-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 methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)OC)[C@H]2NC(=S)N1c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is MGQXDGSNJIXDRX-NMMYMHLASA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-29-18-9-7-8-17-20-19(22(27)28-5)24(4,30-21(17)18)26(23(31)25-20)16-12-10-15(11-13-16)14(2)3/h7-14,19-20H,6H2,1-5H3,(H,25,31)/t19-,20+,24+/m1/s1.
What are the key properties of methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-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 440.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,13S)-6-ethoxy-9-methyl-10-(4-propan-2-ylphenyl)-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 98610296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).