4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile

C29H20N4O3S — CID 88859682

IUPAC4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3ccc(S(=O)(=O)c4cncn4Cc4ccc(C#N)cc4)cc23)c1
InChIInChI=1S/C29H20N4O3S/c1-3-20-5-4-6-23(13-20)25-15-28(34)32(2)27-12-11-24(14-26(25)27)37(35,36)29-17-31-19-33(29)18-22-9-7-21(16-30)8-10-22/h1,4-15,17,19H,18H2,2H3
InChIKeyXSGNRAQYBMDUHD-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.14
Rot. Bonds5

About 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile

4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile (PubChem CID 88859682) has the molecular formula C29H20N4O3S and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile
PubChem CID88859682
Molecular FormulaC29H20N4O3S
Molecular Weight504.57 g/mol
Exact Mass504.13
IUPAC Name4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3ccc(S(=O)(=O)c4cncn4Cc4ccc(C#N)cc4)cc23)c1
InChIInChI=1S/C29H20N4O3S/c1-3-20-5-4-6-23(13-20)25-15-28(34)32(2)27-12-11-24(14-26(25)27)37(35,36)29-17-31-19-33(29)18-22-9-7-21(16-30)8-10-22/h1,4-15,17,19H,18H2,2H3
InChIKeyXSGNRAQYBMDUHD-UHFFFAOYSA-N
XLogP4.14
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile (CID 88859682) is 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile is C#Cc1cccc(-c2cc(=O)n(C)c3ccc(S(=O)(=O)c4cncn4Cc4ccc(C#N)cc4)cc23)c1.
What is the InChIKey of 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is XSGNRAQYBMDUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O3S/c1-3-20-5-4-6-23(13-20)25-15-28(34)32(2)27-12-11-24(14-26(25)27)37(35,36)29-17-31-19-33(29)18-22-9-7-21(16-30)8-10-22/h1,4-15,17,19H,18H2,2H3.
What are the key properties of 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile?
4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 504.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(3-ethynylphenyl)-1-methyl-2-oxoquinolin-6-yl]sulfonylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 88859682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).