4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile

C19H15N3OS — CID 4275801

IUPAC4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile
SMILESCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C19H15N3OS/c1-12-7-5-6-10-15(12)22-19-14(11-20)16(21)18(24-19)17(23)13-8-3-2-4-9-13/h2-10,22H,21H2,1H3
InChIKeyHIJYDSFDQMCKKG-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.49
Rot. Bonds4

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

4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile (PubChem CID 4275801) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile
PubChem CID4275801
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile
SMILESCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C19H15N3OS/c1-12-7-5-6-10-15(12)22-19-14(11-20)16(21)18(24-19)17(23)13-8-3-2-4-9-13/h2-10,22H,21H2,1H3
InChIKeyHIJYDSFDQMCKKG-UHFFFAOYSA-N
XLogP4.49
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.49
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-methylanilino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile (CID 4275801) is 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile is Cc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile?
The InChIKey is HIJYDSFDQMCKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-12-7-5-6-10-15(12)22-19-14(11-20)16(21)18(24-19)17(23)13-8-3-2-4-9-13/h2-10,22H,21H2,1H3.
What are the key properties of 4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile?
4-amino-5-benzoyl-2-(2-methylanilino)thiophene-3-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 4.49, 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-methylanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 4275801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).