4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile

C17H9BrN4OS2 — CID 155552256

IUPAC4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile
SMILESN#Cc1ccccc1Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N
InChIInChI=1S/C17H9BrN4OS2/c18-13-6-5-12(24-13)15(23)16-14(21)10(8-20)17(25-16)22-11-4-2-1-3-9(11)7-19/h1-6,22H,21H2
InChIKeyVHURFYAJIJCIIX-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.87
Rot. Bonds4

About 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile

4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile (PubChem CID 155552256) has the molecular formula C17H9BrN4OS2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile
PubChem CID155552256
Molecular FormulaC17H9BrN4OS2
Molecular Weight429.32 g/mol
Exact Mass427.94
IUPAC Name4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile
SMILESN#Cc1ccccc1Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N
InChIInChI=1S/C17H9BrN4OS2/c18-13-6-5-12(24-13)15(23)16-14(21)10(8-20)17(25-16)22-11-4-2-1-3-9(11)7-19/h1-6,22H,21H2
InChIKeyVHURFYAJIJCIIX-UHFFFAOYSA-N
XLogP4.87
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile (CID 155552256) is 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile is N#Cc1ccccc1Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile?
The InChIKey is VHURFYAJIJCIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4OS2/c18-13-6-5-12(24-13)15(23)16-14(21)10(8-20)17(25-16)22-11-4-2-1-3-9(11)7-19/h1-6,22H,21H2.
What are the key properties of 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile?
4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile has a molecular weight of 429.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-bromothiophene-2-carbonyl)-2-(2-cyanoanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 155552256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).