ethyl 10-[2-(3,4-dimethoxyphenyl)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

C25H30N2O6S — CID 4146930

IUPACethyl 10-[2-(3,4-dimethoxyphenyl)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
SMILESCCOC(=O)C1C2NC(=S)N(CCc3ccc(OC)c(OC)c3)C1(C)Oc1c(OC)cccc12
InChIInChI=1S/C25H30N2O6S/c1-6-32-23(28)20-21-16-8-7-9-18(30-4)22(16)33-25(20,2)27(24(34)26-21)13-12-15-10-11-17(29-3)19(14-15)31-5/h7-11,14,20-21H,6,12-13H2,1-5H3,(H,26,34)
InChIKeyCZWAGQQDVQLCFY-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.47
Rot. Bonds8

About ethyl 10-[2-(3,4-dimethoxyphenyl)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

ethyl 10-[2-(3,4-dimethoxyphenyl)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 (PubChem CID 4146930) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 10-[2-(3,4-dimethoxyphenyl)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.

Molecular Properties

Compound Nameethyl 10-[2-(3,4-dimethoxyphenyl)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
PubChem CID4146930
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Nameethyl 10-[2-(3,4-dimethoxyphenyl)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
SMILESCCOC(=O)C1C2NC(=S)N(CCc3ccc(OC)c(OC)c3)C1(C)Oc1c(OC)cccc12
InChIInChI=1S/C25H30N2O6S/c1-6-32-23(28)20-21-16-8-7-9-18(30-4)22(16)33-25(20,2)27(24(34)26-21)13-12-15-10-11-17(29-3)19(14-15)31-5/h7-11,14,20-21H,6,12-13H2,1-5H3,(H,26,34)
InChIKeyCZWAGQQDVQLCFY-UHFFFAOYSA-N
XLogP3.47
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 10-[2-(3,4-dimethoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[2-(3,4-dimethoxyphenyl)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?
The IUPAC name of ethyl 10-[2-(3,4-dimethoxyphenyl)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 4146930) is ethyl 10-[2-(3,4-dimethoxyphenyl)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.
What is the SMILES notation for ethyl 10-[2-(3,4-dimethoxyphenyl)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?
The canonical SMILES for ethyl 10-[2-(3,4-dimethoxyphenyl)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 is CCOC(=O)C1C2NC(=S)N(CCc3ccc(OC)c(OC)c3)C1(C)Oc1c(OC)cccc12.
What is the InChIKey of ethyl 10-[2-(3,4-dimethoxyphenyl)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?
The InChIKey is CZWAGQQDVQLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-6-32-23(28)20-21-16-8-7-9-18(30-4)22(16)33-25(20,2)27(24(34)26-21)13-12-15-10-11-17(29-3)19(14-15)31-5/h7-11,14,20-21H,6,12-13H2,1-5H3,(H,26,34).
What are the key properties of ethyl 10-[2-(3,4-dimethoxyphenyl)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?
ethyl 10-[2-(3,4-dimethoxyphenyl)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 has a molecular weight of 486.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[2-(3,4-dimethoxyphenyl)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 is sourced from PubChem (CID 4146930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).