4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile

C24H17N3OS — CID 1022421

IUPAC4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1N
InChIInChI=1S/C24H17N3OS/c25-15-20-21(26)23(29-24(20)27-19-9-5-2-6-10-19)22(28)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14,27H,26H2
InChIKeyHGNULFKGCATAPQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.84
Rot. Bonds5

About 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile

4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile (PubChem CID 1022421) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile
PubChem CID1022421
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1N
InChIInChI=1S/C24H17N3OS/c25-15-20-21(26)23(29-24(20)27-19-9-5-2-6-10-19)22(28)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14,27H,26H2
InChIKeyHGNULFKGCATAPQ-UHFFFAOYSA-N
XLogP5.84
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile (CID 1022421) is 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile is N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1N.
What is the InChIKey of 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile?
The InChIKey is HGNULFKGCATAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c25-15-20-21(26)23(29-24(20)27-19-9-5-2-6-10-19)22(28)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14,27H,26H2.
What are the key properties of 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile?
4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile has a molecular weight of 395.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-anilino-5-(4-phenylbenzoyl)thiophene-3-carbonitrile is sourced from PubChem (CID 1022421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).