4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile

C18H13N3OS — CID 1479382

IUPAC4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C18H13N3OS/c19-11-14-15(20)17(16(22)12-7-3-1-4-8-12)23-18(14)21-13-9-5-2-6-10-13/h1-10,21H,20H2
InChIKeyFJRNCFFZUUPTSS-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.18
Rot. Bonds4

About 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile

4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile (PubChem CID 1479382) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile
PubChem CID1479382
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C18H13N3OS/c19-11-14-15(20)17(16(22)12-7-3-1-4-8-12)23-18(14)21-13-9-5-2-6-10-13/h1-10,21H,20H2
InChIKeyFJRNCFFZUUPTSS-UHFFFAOYSA-N
XLogP4.18
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.18
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-benzoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile (CID 1479382) is 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile is N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N.
What is the InChIKey of 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile?
The InChIKey is FJRNCFFZUUPTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c19-11-14-15(20)17(16(22)12-7-3-1-4-8-12)23-18(14)21-13-9-5-2-6-10-13/h1-10,21H,20H2.
What are the key properties of 4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile?
4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 4.18, 4 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-benzoylthiophene-3-carbonitrile is sourced from PubChem (CID 1479382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).