5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C33H26N6O5S — CID 118886643

About 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 118886643) has the molecular formula C33H26N6O5S and a molecular weight of 618.68 g/mol. Its IUPAC name is 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 118886643
• Molecular Formula: C33H26N6O5S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.17
• IUPAC Name: 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4c(n3)-c3cc5c(C#N)cccc5n3CO4)cc12
• InChI: InChI=1S/C33H26N6O5S/c1-18-8-10-19(11-9-18)31-29(32(40)35-2)23-12-22(26(14-28(23)44-31)38(3)45(4,41)42)24-16-36-33-30(37-24)27-13-21-20(15-34)6-5-7-25(21)39(27)17-43-33/h5-14,16H,17H2,1-4H3,(H,35,40)
• InChIKey: TWFNPHGUGXVWPM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 143.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 118886643) is 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4c(n3)-c3cc5c(C#N)cccc5n3CO4)cc12.

What is the InChIKey of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is TWFNPHGUGXVWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O5S/c1-18-8-10-19(11-9-18)31-29(32(40)35-2)23-12-22(26(14-28(23)44-31)38(3)45(4,41)42)24-16-36-33-30(37-24)27-13-21-20(15-34)6-5-7-25(21)39(27)17-43-33/h5-14,16H,17H2,1-4H3,(H,35,40).

What are the key properties of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 618.68 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118886643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).