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

C24H19N3O2S — CID 71579728

IUPAC5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C24H19N3O2S/c1-28-16-7-3-14(4-8-16)21-11-18-19(12-25)23(27)20(13-26)22(24(18)30-21)15-5-9-17(29-2)10-6-15/h3-10,21H,11,27H2,1-2H3
InChIKeyCQVXUKZWEVMJFC-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.09
Rot. Bonds4

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

5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (PubChem CID 71579728) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
PubChem CID71579728
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C24H19N3O2S/c1-28-16-7-3-14(4-8-16)21-11-18-19(12-25)23(27)20(13-26)22(24(18)30-21)15-5-9-17(29-2)10-6-15/h3-10,21H,11,27H2,1-2H3
InChIKeyCQVXUKZWEVMJFC-UHFFFAOYSA-N
XLogP5.09
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The IUPAC name of 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (CID 71579728) is 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(OC)cc2)C3)cc1.
What is the InChIKey of 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The InChIKey is CQVXUKZWEVMJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-28-16-7-3-14(4-8-16)21-11-18-19(12-25)23(27)20(13-26)22(24(18)30-21)15-5-9-17(29-2)10-6-15/h3-10,21H,11,27H2,1-2H3.
What are the key properties of 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile has a molecular weight of 413.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,7-bis(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is sourced from PubChem (CID 71579728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).