methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C20H20N2O3S2 — CID 46369530

IUPACmethyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2cccc(SC)c2)C(=S)N1
InChIInChI=1S/C20H20N2O3S2/c1-20-11-16(15-9-12(18(23)24-2)7-8-17(15)25-20)21-19(26)22(20)13-5-4-6-14(10-13)27-3/h4-10,16H,11H2,1-3H3,(H,21,26)
InChIKeyOFPXLFDPSSDLSN-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.13
Rot. Bonds3

About methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 46369530) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID46369530
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Namemethyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2cccc(SC)c2)C(=S)N1
InChIInChI=1S/C20H20N2O3S2/c1-20-11-16(15-9-12(18(23)24-2)7-8-17(15)25-20)21-19(26)22(20)13-5-4-6-14(10-13)27-3/h4-10,16H,11H2,1-3H3,(H,21,26)
InChIKeyOFPXLFDPSSDLSN-UHFFFAOYSA-N
XLogP4.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 46369530) is methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2cccc(SC)c2)C(=S)N1.
What is the InChIKey of methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is OFPXLFDPSSDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-20-11-16(15-9-12(18(23)24-2)7-8-17(15)25-20)21-19(26)22(20)13-5-4-6-14(10-13)27-3/h4-10,16H,11H2,1-3H3,(H,21,26).
What are the key properties of methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 46369530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).