5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile

C17H13N3S — CID 69254865

IUPAC5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cc(N)ccc1-c1ccc(-c2sccc2N)cc1
InChIInChI=1S/C17H13N3S/c18-10-13-9-14(19)5-6-15(13)11-1-3-12(4-2-11)17-16(20)7-8-21-17/h1-9H,19-20H2
InChIKeyUWNZVWQWUPQESV-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.12
Rot. Bonds2

About 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile

5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile (PubChem CID 69254865) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile
PubChem CID69254865
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cc(N)ccc1-c1ccc(-c2sccc2N)cc1
InChIInChI=1S/C17H13N3S/c18-10-13-9-14(19)5-6-15(13)11-1-3-12(4-2-11)17-16(20)7-8-21-17/h1-9H,19-20H2
InChIKeyUWNZVWQWUPQESV-UHFFFAOYSA-N
XLogP4.12
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile?
The IUPAC name of 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile (CID 69254865) is 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile is N#Cc1cc(N)ccc1-c1ccc(-c2sccc2N)cc1.
What is the InChIKey of 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile?
The InChIKey is UWNZVWQWUPQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c18-10-13-9-14(19)5-6-15(13)11-1-3-12(4-2-11)17-16(20)7-8-21-17/h1-9H,19-20H2.
What are the key properties of 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile?
5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile has a molecular weight of 291.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(3-aminothiophen-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 69254865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).