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

C24H19N3OS — CID 71579727

IUPAC5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(C)cc4)c3S2)cc1
InChIInChI=1S/C24H19N3OS/c1-14-3-5-16(6-4-14)22-20(13-26)23(27)19(12-25)18-11-21(29-24(18)22)15-7-9-17(28-2)10-8-15/h3-10,21H,11,27H2,1-2H3
InChIKeyODMMTTITCRFBQR-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.39
Rot. Bonds3

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

5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (PubChem CID 71579727) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
PubChem CID71579727
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(C)cc4)c3S2)cc1
InChIInChI=1S/C24H19N3OS/c1-14-3-5-16(6-4-14)22-20(13-26)23(27)19(12-25)18-11-21(29-24(18)22)15-7-9-17(28-2)10-8-15/h3-10,21H,11,27H2,1-2H3
InChIKeyODMMTTITCRFBQR-UHFFFAOYSA-N
XLogP5.39
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The IUPAC name of 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (CID 71579727) is 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is COc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(C)cc4)c3S2)cc1.
What is the InChIKey of 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The InChIKey is ODMMTTITCRFBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-14-3-5-16(6-4-14)22-20(13-26)23(27)19(12-25)18-11-21(29-24(18)22)15-7-9-17(28-2)10-8-15/h3-10,21H,11,27H2,1-2H3.
What are the key properties of 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile has a molecular weight of 397.50 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is sourced from PubChem (CID 71579727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).