5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile

C18H10FN3O2S — CID 2808456

IUPAC5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile
SMILESN#Cc1sc(-c2ccc(F)cc2)cc1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H10FN3O2S/c19-14-6-4-13(5-7-14)17-9-16(18(10-20)25-17)21-11-12-2-1-3-15(8-12)22(23)24/h1-9,11H/b21-11+
InChIKeyYPSWHZWLEXRSPY-SRZZPIQSSA-N
MW351.36 g/mol
LogP5.08
Rot. Bonds4

About 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile

5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile (PubChem CID 2808456) has the molecular formula C18H10FN3O2S and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile
PubChem CID2808456
Molecular FormulaC18H10FN3O2S
Molecular Weight351.36 g/mol
Exact Mass351.05
IUPAC Name5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile
SMILESN#Cc1sc(-c2ccc(F)cc2)cc1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H10FN3O2S/c19-14-6-4-13(5-7-14)17-9-16(18(10-20)25-17)21-11-12-2-1-3-15(8-12)22(23)24/h1-9,11H/b21-11+
InChIKeyYPSWHZWLEXRSPY-SRZZPIQSSA-N
XLogP5.08
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile (CID 2808456) is 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile is N#Cc1sc(-c2ccc(F)cc2)cc1/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile?
The InChIKey is YPSWHZWLEXRSPY-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H10FN3O2S/c19-14-6-4-13(5-7-14)17-9-16(18(10-20)25-17)21-11-12-2-1-3-15(8-12)22(23)24/h1-9,11H/b21-11+.
What are the key properties of 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile?
5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile has a molecular weight of 351.36 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[(3-nitrophenyl)methylideneamino]thiophene-2-carbonitrile is sourced from PubChem (CID 2808456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).