5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C34H28N4O5S2 — CID 126486482

IUPAC5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-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(-c3ccc(OC)c(-c4sc5ccccc5c4C#N)n3)cc12
InChIInChI=1S/C34H28N4O5S2/c1-19-10-12-20(13-11-19)32-30(34(39)36-2)23-16-22(26(17-28(23)43-32)38(3)45(5,40)41)25-14-15-27(42-4)31(37-25)33-24(18-35)21-8-6-7-9-29(21)44-33/h6-17H,1-5H3,(H,36,39)
InChIKeyIHYSYJDCUQYPCJ-UHFFFAOYSA-N
MW636.76 g/mol
LogP6.99
Rot. Bonds7

About 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486482) has the molecular formula C34H28N4O5S2 and a molecular weight of 636.76 g/mol. Its IUPAC name is 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID126486482
Molecular FormulaC34H28N4O5S2
Molecular Weight636.76 g/mol
Exact Mass636.15
IUPAC Name5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-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(-c3ccc(OC)c(-c4sc5ccccc5c4C#N)n3)cc12
InChIInChI=1S/C34H28N4O5S2/c1-19-10-12-20(13-11-19)32-30(34(39)36-2)23-16-22(26(17-28(23)43-32)38(3)45(5,40)41)25-14-15-27(42-4)31(37-25)33-24(18-35)21-8-6-7-9-29(21)44-33/h6-17H,1-5H3,(H,36,39)
InChIKeyIHYSYJDCUQYPCJ-UHFFFAOYSA-N
XLogP6.99
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486482) is 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-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(-c3ccc(OC)c(-c4sc5ccccc5c4C#N)n3)cc12.
What is the InChIKey of 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is IHYSYJDCUQYPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5S2/c1-19-10-12-20(13-11-19)32-30(34(39)36-2)23-16-22(26(17-28(23)43-32)38(3)45(5,40)41)25-14-15-27(42-4)31(37-25)33-24(18-35)21-8-6-7-9-29(21)44-33/h6-17H,1-5H3,(H,36,39).
What are the key properties of 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 636.76 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-cyano-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).