5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile

C24H23NO2S — CID 101373117

IUPAC5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile
SMILESCOc1cc(-c2c(C)c(OC)c(-c3ccccc3)c(C#N)c2SC)ccc1C
InChIInChI=1S/C24H23NO2S/c1-15-11-12-18(13-20(15)26-3)21-16(2)23(27-4)22(17-9-7-6-8-10-17)19(14-25)24(21)28-5/h6-13H,1-5H3
InChIKeyVXDRHBWKGFHGHT-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.25
Rot. Bonds5

About 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile

5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile (PubChem CID 101373117) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile.

Molecular Properties

Compound Name5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile
PubChem CID101373117
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile
SMILESCOc1cc(-c2c(C)c(OC)c(-c3ccccc3)c(C#N)c2SC)ccc1C
InChIInChI=1S/C24H23NO2S/c1-15-11-12-18(13-20(15)26-3)21-16(2)23(27-4)22(17-9-7-6-8-10-17)19(14-25)24(21)28-5/h6-13H,1-5H3
InChIKeyVXDRHBWKGFHGHT-UHFFFAOYSA-N
XLogP6.25
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile
CID 23628987
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
1,3-dichloro-2-(3-methoxy-4-methylphenyl)benzene
CID 119003875
4-methoxy-1-phenylnaphthalene-2-carbonitrile
CID 24974972
2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3-phenyl-1-benzofuran
CID 11428312
4-(3-methoxy-4-methylphenyl)-3-phenyl-1,2-oxazol-5-amine
CID 43336126
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
2-amino-6-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 4636477
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382
1,2,4,5-tetramethoxy-3-methyl-6-phenylbenzene
CID 90709146
5,6-dimethoxy-2-phenylnaphthalene-1-carbonitrile
CID 11077097

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile?
The IUPAC name of 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile (CID 101373117) is 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile.
What is the SMILES notation for 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile?
The canonical SMILES for 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile is COc1cc(-c2c(C)c(OC)c(-c3ccccc3)c(C#N)c2SC)ccc1C.
What is the InChIKey of 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile?
The InChIKey is VXDRHBWKGFHGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-15-11-12-18(13-20(15)26-3)21-16(2)23(27-4)22(17-9-7-6-8-10-17)19(14-25)24(21)28-5/h6-13H,1-5H3.
What are the key properties of 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile?
5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile has a molecular weight of 389.52 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile is sourced from PubChem (CID 101373117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).