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

C23H16ClN3OS — CID 71579634

IUPAC5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C23H16ClN3OS/c1-28-16-8-4-14(5-9-16)21-19(12-26)22(27)18(11-25)17-10-20(29-23(17)21)13-2-6-15(24)7-3-13/h2-9,20H,10,27H2,1H3
InChIKeyPKBRQYUGHNBXMY-UHFFFAOYSA-N
MW417.92 g/mol
LogP5.73
Rot. Bonds3

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

5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (PubChem CID 71579634) has the molecular formula C23H16ClN3OS and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
PubChem CID71579634
Molecular FormulaC23H16ClN3OS
Molecular Weight417.92 g/mol
Exact Mass417.07
IUPAC Name5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C23H16ClN3OS/c1-28-16-8-4-14(5-9-16)21-19(12-26)22(27)18(11-25)17-10-20(29-23(17)21)13-2-6-15(24)7-3-13/h2-9,20H,10,27H2,1H3
InChIKeyPKBRQYUGHNBXMY-UHFFFAOYSA-N
XLogP5.73
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 55.73
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-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The IUPAC name of 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (CID 71579634) is 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The InChIKey is PKBRQYUGHNBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3OS/c1-28-16-8-4-14(5-9-16)21-19(12-26)22(27)18(11-25)17-10-20(29-23(17)21)13-2-6-15(24)7-3-13/h2-9,20H,10,27H2,1H3.
What are the key properties of 5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
5-amino-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile has a molecular weight of 417.92 g/mol, XLogP of 5.73, 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-chlorophenyl)-7-(4-methoxyphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is sourced from PubChem (CID 71579634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).