5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C36H29N5O5S — CID 118583376

IUPAC5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(C#N)cccc5n3C(=O)CC4)cc12
InChIInChI=1S/C36H29N5O5S/c1-20-8-10-22(11-9-20)35-33(36(43)38-2)26-16-25(29(18-31(26)46-35)40(3)47(4,44)45)27-14-12-21-13-15-32(42)41-28-7-5-6-23(19-37)24(28)17-30(41)34(21)39-27/h5-12,14,16-18H,13,15H2,1-4H3,(H,38,43)
InChIKeyIBWAACRNFDYRQO-UHFFFAOYSA-N
MW643.73 g/mol
LogP6.31
Rot. Bonds5

About 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 118583376) has the molecular formula C36H29N5O5S and a molecular weight of 643.73 g/mol. Its IUPAC name is 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID118583376
Molecular FormulaC36H29N5O5S
Molecular Weight643.73 g/mol
Exact Mass643.19
IUPAC Name5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(C#N)cccc5n3C(=O)CC4)cc12
InChIInChI=1S/C36H29N5O5S/c1-20-8-10-22(11-9-20)35-33(36(43)38-2)26-16-25(29(18-31(26)46-35)40(3)47(4,44)45)27-14-12-21-13-15-32(42)41-28-7-5-6-23(19-37)24(28)17-30(41)34(21)39-27/h5-12,14,16-18H,13,15H2,1-4H3,(H,38,43)
InChIKeyIBWAACRNFDYRQO-UHFFFAOYSA-N
XLogP6.31
TPSA138.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 118583376) is 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-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(-c3ccc4c(n3)-c3cc5c(C#N)cccc5n3C(=O)CC4)cc12.
What is the InChIKey of 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is IBWAACRNFDYRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O5S/c1-20-8-10-22(11-9-20)35-33(36(43)38-2)26-16-25(29(18-31(26)46-35)40(3)47(4,44)45)27-14-12-21-13-15-32(42)41-28-7-5-6-23(19-37)24(28)17-30(41)34(21)39-27/h5-12,14,16-18H,13,15H2,1-4H3,(H,38,43).
What are the key properties of 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 643.73 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(16-cyano-10-oxo-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118583376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).