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

C24H24N4O4S2 — CID 15860185

IUPACethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCSC3
InChIInChI=1S/C24H24N4O4S2/c1-4-32-24(29)22-16(10-28-13-25-12-26-28)27-23-21(15-7-8-33-11-19(15)34-23)20(22)14-5-6-17(30-2)18(9-14)31-3/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3
InChIKeyYZNMTCJFZJDBIW-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.59
Rot. Bonds7

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

ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 15860185) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
PubChem CID15860185
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Nameethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCSC3
InChIInChI=1S/C24H24N4O4S2/c1-4-32-24(29)22-16(10-28-13-25-12-26-28)27-23-21(15-7-8-33-11-19(15)34-23)20(22)14-5-6-17(30-2)18(9-14)31-3/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3
InChIKeyYZNMTCJFZJDBIW-UHFFFAOYSA-N
XLogP4.59
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 15860185) is ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is CCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCSC3.
What is the InChIKey of ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The InChIKey is YZNMTCJFZJDBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-4-32-24(29)22-16(10-28-13-25-12-26-28)27-23-21(15-7-8-33-11-19(15)34-23)20(22)14-5-6-17(30-2)18(9-14)31-3/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 496.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 15860185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).