5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile

C23H17N3OS — CID 71580924

IUPAC5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccccc2)C3)cc1
InChIInChI=1S/C23H17N3OS/c1-27-16-9-7-15(8-10-16)21-19(13-25)22(26)18(12-24)17-11-20(28-23(17)21)14-5-3-2-4-6-14/h2-10,20H,11,26H2,1H3
InChIKeyVZFGAPNRSKFJIO-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.08
Rot. Bonds3

About 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile

5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (PubChem CID 71580924) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
PubChem CID71580924
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccccc2)C3)cc1
InChIInChI=1S/C23H17N3OS/c1-27-16-9-7-15(8-10-16)21-19(13-25)22(26)18(12-24)17-11-20(28-23(17)21)14-5-3-2-4-6-14/h2-10,20H,11,26H2,1H3
InChIKeyVZFGAPNRSKFJIO-UHFFFAOYSA-N
XLogP5.08
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The IUPAC name of 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (CID 71580924) is 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccccc2)C3)cc1.
What is the InChIKey of 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The InChIKey is VZFGAPNRSKFJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c1-27-16-9-7-15(8-10-16)21-19(13-25)22(26)18(12-24)17-11-20(28-23(17)21)14-5-3-2-4-6-14/h2-10,20H,11,26H2,1H3.
What are the key properties of 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile has a molecular weight of 383.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is sourced from PubChem (CID 71580924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).