14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene

C42H38N10O4S2 — CID 158526453

About 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene

14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene (PubChem CID 158526453) has the molecular formula C42H38N10O4S2 and a molecular weight of 810.97 g/mol. Its IUPAC name is 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene.

Molecular Properties

• Compound Name: 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
• PubChem CID: 158526453
• Molecular Formula: C42H38N10O4S2
• Molecular Weight: 810.97 g/mol
• Exact Mass: 810.25
• IUPAC Name: 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
• SMILES: COc1ccc(Cn2ncc3c4c(cnc32)CCc2nc(S(C)(=O)=O)ncc2-4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CCc2nc(SC)ncc2-4)cc1
• InChI: InChI=1S/C21H19N5O3S.C21H19N5OS/c1-29-15-6-3-13(4-7-15)12-26-20-17(11-24-26)19-14(9-22-20)5-8-18-16(19)10-23-21(25-18)30(2,27)28;1-27-15-6-3-13(4-7-15)12-26-20-17(11-24-26)19-14(9-22-20)5-8-18-16(19)10-23-21(25-18)28-2/h3-4,6-7,9-11H,5,8,12H2,1-2H3;3-4,6-7,9-11H,5,8,12H2,1-2H3
• InChIKey: HMVOUTKEUAQIBU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 165.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.97
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?

The IUPAC name of 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene (CID 158526453) is 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene.

What is the SMILES notation for 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?

The canonical SMILES for 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene is COc1ccc(Cn2ncc3c4c(cnc32)CCc2nc(S(C)(=O)=O)ncc2-4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CCc2nc(SC)ncc2-4)cc1.

What is the InChIKey of 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?

The InChIKey is HMVOUTKEUAQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S.C21H19N5OS/c1-29-15-6-3-13(4-7-15)12-26-20-17(11-24-26)19-14(9-22-20)5-8-18-16(19)10-23-21(25-18)30(2,27)28;1-27-15-6-3-13(4-7-15)12-26-20-17(11-24-26)19-14(9-22-20)5-8-18-16(19)10-23-21(25-18)28-2/h3-4,6-7,9-11H,5,8,12H2,1-2H3;3-4,6-7,9-11H,5,8,12H2,1-2H3.

What are the key properties of 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene?

14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene has a molecular weight of 810.97 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(4-methoxyphenyl)methyl]-5-methylsulfanyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene;14-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene is sourced from PubChem (CID 158526453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).