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

C18H12FN3OS — CID 902386

IUPAC4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C18H12FN3OS/c19-12-6-8-13(9-7-12)22-18-14(10-20)15(21)17(24-18)16(23)11-4-2-1-3-5-11/h1-9,22H,21H2
InChIKeyQAESRWBSGKYIHC-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.32
Rot. Bonds4

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

4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile (PubChem CID 902386) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile
PubChem CID902386
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C18H12FN3OS/c19-12-6-8-13(9-7-12)22-18-14(10-20)15(21)17(24-18)16(23)11-4-2-1-3-5-11/h1-9,22H,21H2
InChIKeyQAESRWBSGKYIHC-UHFFFAOYSA-N
XLogP4.32
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.32
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-(4-fluoroanilino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile (CID 902386) is 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile is N#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N.
What is the InChIKey of 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile?
The InChIKey is QAESRWBSGKYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-12-6-8-13(9-7-12)22-18-14(10-20)15(21)17(24-18)16(23)11-4-2-1-3-5-11/h1-9,22H,21H2.
What are the key properties of 4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile?
4-amino-5-benzoyl-2-(4-fluoroanilino)thiophene-3-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 4.32, 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-(4-fluoroanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 902386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).