ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate

C27H19ClN4O2S — CID 3528865

About ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate

ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate (PubChem CID 3528865) has the molecular formula C27H19ClN4O2S and a molecular weight of 499.00 g/mol. Its IUPAC name is ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate
• PubChem CID: 3528865
• Molecular Formula: C27H19ClN4O2S
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.09
• IUPAC Name: ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)nc2sc3c(C)c(C#N)c(N)nc3c2c1-c1ccccc1Cl
• InChI: InChI=1S/C27H19ClN4O2S/c1-3-34-27(33)21-19(16-11-7-8-12-18(16)28)20-23-24(14(2)17(13-29)25(30)31-23)35-26(20)32-22(21)15-9-5-4-6-10-15/h4-12H,3H2,1-2H3,(H2,30,31)
• InChIKey: ZDMQCKYGRWQUQG-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 101.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?

The IUPAC name of ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate (CID 3528865) is ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate.

What is the SMILES notation for ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?

The canonical SMILES for ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc2sc3c(C)c(C#N)c(N)nc3c2c1-c1ccccc1Cl.

What is the InChIKey of ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?

The InChIKey is ZDMQCKYGRWQUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O2S/c1-3-34-27(33)21-19(16-11-7-8-12-18(16)28)20-23-24(14(2)17(13-29)25(30)31-23)35-26(20)32-22(21)15-9-5-4-6-10-15/h4-12H,3H2,1-2H3,(H2,30,31).

What are the key properties of ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?

ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate has a molecular weight of 499.00 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-13-(2-chlorophenyl)-5-cyano-6-methyl-11-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate is sourced from PubChem (CID 3528865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).