4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile

C20H17N3OS — CID 134103494

IUPAC4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile
SMILESCc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C#N)c(C)c1
InChIInChI=1S/C20H17N3OS/c1-12-8-9-16(13(2)10-12)23-20-15(11-21)17(22)19(25-20)18(24)14-6-4-3-5-7-14/h3-10,23H,22H2,1-2H3
InChIKeyDGBPYJLDZJGQAU-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.79
Rot. Bonds4

About 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile

4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile (PubChem CID 134103494) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile
PubChem CID134103494
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile
SMILESCc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C#N)c(C)c1
InChIInChI=1S/C20H17N3OS/c1-12-8-9-16(13(2)10-12)23-20-15(11-21)17(22)19(25-20)18(24)14-6-4-3-5-7-14/h3-10,23H,22H2,1-2H3
InChIKeyDGBPYJLDZJGQAU-UHFFFAOYSA-N
XLogP4.79
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.79
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-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile (CID 134103494) is 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile is Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C#N)c(C)c1.
What is the InChIKey of 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile?
The InChIKey is DGBPYJLDZJGQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-12-8-9-16(13(2)10-12)23-20-15(11-21)17(22)19(25-20)18(24)14-6-4-3-5-7-14/h3-10,23H,22H2,1-2H3.
What are the key properties of 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile?
4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile has a molecular weight of 347.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-2-(2,4-dimethylanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 134103494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).