5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile

C17H11N3O2S — CID 69303540

IUPAC5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile
SMILESN#Cc1cc(-c2sccc2N)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O2S/c18-10-13-8-12(17-16(19)6-7-23-17)4-5-15(13)11-2-1-3-14(9-11)20(21)22/h1-9H,19H2
InChIKeyUZCGBJPVNSOJMJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.44
Rot. Bonds3

About 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile

5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile (PubChem CID 69303540) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile
PubChem CID69303540
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile
SMILESN#Cc1cc(-c2sccc2N)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O2S/c18-10-13-8-12(17-16(19)6-7-23-17)4-5-15(13)11-2-1-3-14(9-11)20(21)22/h1-9H,19H2
InChIKeyUZCGBJPVNSOJMJ-UHFFFAOYSA-N
XLogP4.44
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile?
The IUPAC name of 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile (CID 69303540) is 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile.
What is the SMILES notation for 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile?
The canonical SMILES for 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile is N#Cc1cc(-c2sccc2N)ccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile?
The InChIKey is UZCGBJPVNSOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-10-13-8-12(17-16(19)6-7-23-17)4-5-15(13)11-2-1-3-14(9-11)20(21)22/h1-9H,19H2.
What are the key properties of 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile?
5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminothiophen-2-yl)-2-(3-nitrophenyl)benzonitrile is sourced from PubChem (CID 69303540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).