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

C21H22N2O5S — CID 100804702

IUPACmethyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3OC)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C21H22N2O5S/c1-21-16(19(24)27-4)17(12-8-7-11-15(26-3)18(12)28-21)22-20(29)23(21)13-9-5-6-10-14(13)25-2/h5-11,16-17H,1-4H3,(H,22,29)/t16-,17-,21-/m0/s1
InChIKeyNXQVLDQBHQGKEL-FIKGOQFSSA-N
MW414.48 g/mol
LogP3.04
Rot. Bonds4

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

methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 100804702) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 Namemethyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID100804702
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3OC)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C21H22N2O5S/c1-21-16(19(24)27-4)17(12-8-7-11-15(26-3)18(12)28-21)22-20(29)23(21)13-9-5-6-10-14(13)25-2/h5-11,16-17H,1-4H3,(H,22,29)/t16-,17-,21-/m0/s1
InChIKeyNXQVLDQBHQGKEL-FIKGOQFSSA-N
XLogP3.04
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 100804702) is methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3OC)[C@@]1(C)Oc1c(OC)cccc12.
What is the InChIKey of methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 NXQVLDQBHQGKEL-FIKGOQFSSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-21-16(19(24)27-4)17(12-8-7-11-15(26-3)18(12)28-21)22-20(29)23(21)13-9-5-6-10-14(13)25-2/h5-11,16-17H,1-4H3,(H,22,29)/t16-,17-,21-/m0/s1.
What are the key properties of methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 414.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-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 100804702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).