ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate

C26H29N3O4S — CID 10743318

IUPACethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3ncccc3c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H29N3O4S/c1-6-29(7-2)15-18-23(26(30)33-8-3)21(16-11-12-19(31-4)20(14-16)32-5)22-17-10-9-13-27-24(17)34-25(22)28-18/h9-14H,6-8,15H2,1-5H3
InChIKeyRGIJAHLPJKEQPM-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.55
Rot. Bonds9

About ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate

ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate (PubChem CID 10743318) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate
PubChem CID10743318
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Nameethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3ncccc3c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H29N3O4S/c1-6-29(7-2)15-18-23(26(30)33-8-3)21(16-11-12-19(31-4)20(14-16)32-5)22-17-10-9-13-27-24(17)34-25(22)28-18/h9-14H,6-8,15H2,1-5H3
InChIKeyRGIJAHLPJKEQPM-UHFFFAOYSA-N
XLogP5.55
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate?
The IUPAC name of ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate (CID 10743318) is ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate?
The canonical SMILES for ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate is CCOC(=O)c1c(CN(CC)CC)nc2sc3ncccc3c2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate?
The InChIKey is RGIJAHLPJKEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-6-29(7-2)15-18-23(26(30)33-8-3)21(16-11-12-19(31-4)20(14-16)32-5)22-17-10-9-13-27-24(17)34-25(22)28-18/h9-14H,6-8,15H2,1-5H3.
What are the key properties of ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate?
ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate is sourced from PubChem (CID 10743318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).