ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate

C22H25N3O4S — CID 155811846

IUPACethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1nc(N)sc1CCC2
InChIInChI=1S/C22H25N3O4S/c1-4-29-21(26)17-10-14-6-5-7-18-19(24-22(23)30-18)20(14)25(17)12-13-8-15(27-2)11-16(9-13)28-3/h8-11H,4-7,12H2,1-3H3,(H2,23,24)
InChIKeyAZXMJASSFZKFGR-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.92
Rot. Bonds6

About ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate

ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate (PubChem CID 155811846) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
PubChem CID155811846
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1nc(N)sc1CCC2
InChIInChI=1S/C22H25N3O4S/c1-4-29-21(26)17-10-14-6-5-7-18-19(24-22(23)30-18)20(14)25(17)12-13-8-15(27-2)11-16(9-13)28-3/h8-11H,4-7,12H2,1-3H3,(H2,23,24)
InChIKeyAZXMJASSFZKFGR-UHFFFAOYSA-N
XLogP3.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate (CID 155811846) is ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate is CCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1nc(N)sc1CCC2.
What is the InChIKey of ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
The InChIKey is AZXMJASSFZKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-29-21(26)17-10-14-6-5-7-18-19(24-22(23)30-18)20(14)25(17)12-13-8-15(27-2)11-16(9-13)28-3/h8-11H,4-7,12H2,1-3H3,(H2,23,24).
What are the key properties of ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate is sourced from PubChem (CID 155811846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).