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

C31H31N5O4S — CID 10698273

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

ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 10698273) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
• PubChem CID: 10698273
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
• SMILES: CCOC(=O)c1c(Cn2cncn2)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(Cc1ccccc1)C3
• InChI: InChI=1S/C31H31N5O4S/c1-4-40-31(37)29-23(16-36-19-32-18-33-36)34-30-28(27(29)21-10-11-24(38-2)25(14-21)39-3)22-12-13-35(17-26(22)41-30)15-20-8-6-5-7-9-20/h5-11,14,18-19H,4,12-13,15-17H2,1-3H3
• InChIKey: GLSCKQYRTJCXHT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 91.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 10698273) is ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[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)CCN(Cc1ccccc1)C3.

What is the InChIKey of ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?

The InChIKey is GLSCKQYRTJCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-4-40-31(37)29-23(16-36-19-32-18-33-36)34-30-28(27(29)21-10-11-24(38-2)25(14-21)39-3)22-12-13-35(17-26(22)41-30)15-20-8-6-5-7-9-20/h5-11,14,18-19H,4,12-13,15-17H2,1-3H3.

What are the key properties of ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?

ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 569.69 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-benzyl-13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-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 10698273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).