4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C20H18ClN3O3S — CID 59755067

IUPAC4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(Cl)nc2c1sc1nc(-c3ccc(OC)c(OC)c3)cc(C)c12
InChIInChI=1S/C20H18ClN3O3S/c1-5-27-18-17-16(23-20(21)24-18)15-10(2)8-12(22-19(15)28-17)11-6-7-13(25-3)14(9-11)26-4/h6-9H,5H2,1-4H3
InChIKeyWQHNAEJDUYOOOC-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.28
Rot. Bonds5

About 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59755067) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59755067
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(Cl)nc2c1sc1nc(-c3ccc(OC)c(OC)c3)cc(C)c12
InChIInChI=1S/C20H18ClN3O3S/c1-5-27-18-17-16(23-20(21)24-18)15-10(2)8-12(22-19(15)28-17)11-6-7-13(25-3)14(9-11)26-4/h6-9H,5H2,1-4H3
InChIKeyWQHNAEJDUYOOOC-UHFFFAOYSA-N
XLogP5.28
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59755067) is 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(Cl)nc2c1sc1nc(-c3ccc(OC)c(OC)c3)cc(C)c12.
What is the InChIKey of 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is WQHNAEJDUYOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-5-27-18-17-16(23-20(21)24-18)15-10(2)8-12(22-19(15)28-17)11-6-7-13(25-3)14(9-11)26-4/h6-9H,5H2,1-4H3.
What are the key properties of 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 415.90 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59755067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).