2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile

C24H21N3O3S — CID 44591658

IUPAC2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-28-16-8-5-14(6-9-16)21-17(12-25)23(27)18(13-26)24(31-4)22(21)15-7-10-19(29-2)20(11-15)30-3/h5-11H,27H2,1-4H3
InChIKeyCDVFLIUSTUCADN-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.09
Rot. Bonds6

About 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile

2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (PubChem CID 44591658) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
PubChem CID44591658
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-28-16-8-5-14(6-9-16)21-17(12-25)23(27)18(13-26)24(31-4)22(21)15-7-10-19(29-2)20(11-15)30-3/h5-11H,27H2,1-4H3
InChIKeyCDVFLIUSTUCADN-UHFFFAOYSA-N
XLogP5.09
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (CID 44591658) is 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is CDVFLIUSTUCADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-28-16-8-5-14(6-9-16)21-17(12-25)23(27)18(13-26)24(31-4)22(21)15-7-10-19(29-2)20(11-15)30-3/h5-11H,27H2,1-4H3.
What are the key properties of 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 431.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 44591658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).