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

C21H22N2O3S — CID 6591856

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(C)cc3)[C@]1(C)Oc1ccccc12
InChIInChI=1S/C21H22N2O3S/c1-4-25-19(24)17-18-15-7-5-6-8-16(15)26-21(17,3)23(20(27)22-18)14-11-9-13(2)10-12-14/h5-12,17-18H,4H2,1-3H3,(H,22,27)/t17-,18-,21-/m1/s1
InChIKeyPSQLDKTWHXXTDB-DBXWQHBBSA-N
MW382.49 g/mol
LogP3.72
Rot. Bonds3

About 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

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 (PubChem CID 6591856) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID6591856
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(C)cc3)[C@]1(C)Oc1ccccc12
InChIInChI=1S/C21H22N2O3S/c1-4-25-19(24)17-18-15-7-5-6-8-16(15)26-21(17,3)23(20(27)22-18)14-11-9-13(2)10-12-14/h5-12,17-18H,4H2,1-3H3,(H,22,27)/t17-,18-,21-/m1/s1
InChIKeyPSQLDKTWHXXTDB-DBXWQHBBSA-N
XLogP3.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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
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
N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3469371
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 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,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 (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,13R)-4-bromo-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045186
ethyl (1R,9S,13R)-4,6-dichloro-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 98045170
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(C)cc3)[C@]1(C)Oc1ccccc12.
What is the InChIKey of 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?
The InChIKey is PSQLDKTWHXXTDB-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-25-19(24)17-18-15-7-5-6-8-16(15)26-21(17,3)23(20(27)22-18)14-11-9-13(2)10-12-14/h5-12,17-18H,4H2,1-3H3,(H,22,27)/t17-,18-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6591856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).