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

C26H33N3O4S — CID 10505011

IUPACethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[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)CCNC3
InChIInChI=1S/C26H33N3O4S/c1-6-29(7-2)15-18-24(26(30)33-8-3)22(16-9-10-19(31-4)20(13-16)32-5)23-17-11-12-27-14-21(17)34-25(23)28-18/h9-10,13,27H,6-8,11-12,14-15H2,1-5H3
InChIKeyWWBOWDNSCTUEBO-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.64
Rot. Bonds9

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

ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 10505011) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[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)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
PubChem CID10505011
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[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)CCNC3
InChIInChI=1S/C26H33N3O4S/c1-6-29(7-2)15-18-24(26(30)33-8-3)22(16-9-10-19(31-4)20(13-16)32-5)23-17-11-12-27-14-21(17)34-25(23)28-18/h9-10,13,27H,6-8,11-12,14-15H2,1-5H3
InChIKeyWWBOWDNSCTUEBO-UHFFFAOYSA-N
XLogP4.64
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[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)-8-thia-5,10-diazatricyclo[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)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 10505011) is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[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)-8-thia-5,10-diazatricyclo[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)-8-thia-5,10-diazatricyclo[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)CCNC3.
What is the InChIKey of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The InChIKey is WWBOWDNSCTUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-6-29(7-2)15-18-24(26(30)33-8-3)22(16-9-10-19(31-4)20(13-16)32-5)23-17-11-12-27-14-21(17)34-25(23)28-18/h9-10,13,27H,6-8,11-12,14-15H2,1-5H3.
What are the key properties of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is sourced from PubChem (CID 10505011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).