8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C38H38ClN9O4S2 — CID 159300168

About 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 159300168) has the molecular formula C38H38ClN9O4S2 and a molecular weight of 784.37 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

• Compound Name: 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
• PubChem CID: 159300168
• Molecular Formula: C38H38ClN9O4S2
• Molecular Weight: 784.37 g/mol
• Exact Mass: 783.22
• IUPAC Name: 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
• SMILES: COc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN(C)CC4CCCO4)sc32)cc1.Cc1cc2c(s1)n(Cc1ccccc1Cl)c(=O)n1ncnc21
• InChI: InChI=1S/C23H27N5O3S.C15H11ClN4OS/c1-15-19(13-26(2)12-18-5-4-10-31-18)32-22-20(15)21-24-14-25-28(21)23(29)27(22)11-16-6-8-17(30-3)9-7-16;1-9-6-11-13-17-8-18-20(13)15(21)19(14(11)22-9)7-10-4-2-3-5-12(10)16/h6-9,14,18H,4-5,10-13H2,1-3H3;2-6,8H,7H2,1H3
• InChIKey: LBFQGPJSCLSJON-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 126.08 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.37
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

The IUPAC name of 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 159300168) is 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

The canonical SMILES for 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN(C)CC4CCCO4)sc32)cc1.Cc1cc2c(s1)n(Cc1ccccc1Cl)c(=O)n1ncnc21.

What is the InChIKey of 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

The InChIKey is LBFQGPJSCLSJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C15H11ClN4OS/c1-15-19(13-26(2)12-18-5-4-10-31-18)32-22-20(15)21-24-14-25-28(21)23(29)27(22)11-16-6-8-17(30-3)9-7-16;1-9-6-11-13-17-8-18-20(13)15(21)19(14(11)22-9)7-10-4-2-3-5-12(10)16/h6-9,14,18H,4-5,10-13H2,1-3H3;2-6,8H,7H2,1H3.

What are the key properties of 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 784.37 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 159300168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).