ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

C26H32N2O4S2 — CID 15860184

IUPACethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCSC3
InChIInChI=1S/C26H32N2O4S2/c1-6-28(7-2)14-18-24(26(29)32-8-3)22(16-9-10-19(30-4)20(13-16)31-5)23-17-11-12-33-15-21(17)34-25(23)27-18/h9-10,13H,6-8,11-12,14-15H2,1-5H3
InChIKeyVFZNBHDCRUNXBQ-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.79
Rot. Bonds9

About ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 15860184) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
PubChem CID15860184
Molecular FormulaC26H32N2O4S2
Molecular Weight500.69 g/mol
Exact Mass500.18
IUPAC Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCSC3
InChIInChI=1S/C26H32N2O4S2/c1-6-28(7-2)14-18-24(26(29)32-8-3)22(16-9-10-19(30-4)20(13-16)31-5)23-17-11-12-33-15-21(17)34-25(23)27-18/h9-10,13H,6-8,11-12,14-15H2,1-5H3
InChIKeyVFZNBHDCRUNXBQ-UHFFFAOYSA-N
XLogP5.79
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 15860184) is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is CCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCSC3.
What is the InChIKey of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The InChIKey is VFZNBHDCRUNXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-6-28(7-2)14-18-24(26(29)32-8-3)22(16-9-10-19(30-4)20(13-16)31-5)23-17-11-12-33-15-21(17)34-25(23)27-18/h9-10,13H,6-8,11-12,14-15H2,1-5H3.
What are the key properties of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate has a molecular weight of 500.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is sourced from PubChem (CID 15860184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).