2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile

C15H11N3S — CID 166625365

IUPAC2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(N)cc2)sc2ccccc12
InChIInChI=1S/C15H11N3S/c16-9-13-12-3-1-2-4-14(12)19-15(13)18-11-7-5-10(17)6-8-11/h1-8,18H,17H2
InChIKeyBUUHHBOGMPUKTL-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile

2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile (PubChem CID 166625365) has the molecular formula C15H11N3S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile
PubChem CID166625365
Molecular FormulaC15H11N3S
Molecular Weight265.34 g/mol
Exact Mass265.07
IUPAC Name2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(N)cc2)sc2ccccc12
InChIInChI=1S/C15H11N3S/c16-9-13-12-3-1-2-4-14(12)19-15(13)18-11-7-5-10(17)6-8-11/h1-8,18H,17H2
InChIKeyBUUHHBOGMPUKTL-UHFFFAOYSA-N
XLogP4.10
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile (CID 166625365) is 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile is N#Cc1c(Nc2ccc(N)cc2)sc2ccccc12.
What is the InChIKey of 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile?
The InChIKey is BUUHHBOGMPUKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S/c16-9-13-12-3-1-2-4-14(12)19-15(13)18-11-7-5-10(17)6-8-11/h1-8,18H,17H2.
What are the key properties of 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile?
2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166625365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).