(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C17H11BrN4S — CID 1235591

IUPAC(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(Br)s1
InChIInChI=1S/C17H11BrN4S/c1-8-11(5-10-3-4-14(18)23-10)15-9(2)13(7-20)17(21)22-16(15)12(8)6-19/h3-5H,1-2H3,(H2,21,22)/b11-5+
InChIKeyZLAZPGUPLCMWTH-VZUCSPMQSA-N
MW383.27 g/mol
LogP4.52
Rot. Bonds1

About (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 1235591) has the molecular formula C17H11BrN4S and a molecular weight of 383.27 g/mol. Its IUPAC name is (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID1235591
Molecular FormulaC17H11BrN4S
Molecular Weight383.27 g/mol
Exact Mass381.99
IUPAC Name(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(Br)s1
InChIInChI=1S/C17H11BrN4S/c1-8-11(5-10-3-4-14(18)23-10)15-9(2)13(7-20)17(21)22-16(15)12(8)6-19/h3-5H,1-2H3,(H2,21,22)/b11-5+
InChIKeyZLAZPGUPLCMWTH-VZUCSPMQSA-N
XLogP4.52
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

Analyze (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile with MolForge

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Related Compounds

2-Amino-4,6-di(2-thienyl)nicotinonitrile
CID 2817024
2-Amino-4-phenyl-6-thiophen-2-yl-nicotinonitrile
CID 10423637
2-Amino-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 750693
2-Amino-6-phenyl-4-thiophen-2-yl-nicotinonitrile
CID 3355253
2-Amino-6-(4-fluoro-phenyl)-5-methyl-4-thiophen-2-yl-nicotinonitrile
CID 936317
2-Amino-4-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 794068
2-Amino-6-(butylsulfanyl)-4-(2-thienyl)-3,5-pyridinedicarbonitrile
CID 660914
2-Amino-4-(5-tert-butyl-2-thienyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 822490
2-Amino-4-(5-butylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1912665
2-Amino-4-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3771272
2-Amino-5-methyl-6-phenyl-4-thiophen-2-yl-nicotinonitrile
CID 934303
2-Amino-5-ethyl-6-phenyl-4-(thiophen-2-yl)pyridine-3-carbonitrile
CID 937999

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 1235591) is (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(Br)s1.
What is the InChIKey of (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is ZLAZPGUPLCMWTH-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H11BrN4S/c1-8-11(5-10-3-4-14(18)23-10)15-9(2)13(7-20)17(21)22-16(15)12(8)6-19/h3-5H,1-2H3,(H2,21,22)/b11-5+.
What are the key properties of (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
(5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 383.27 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(5-bromothiophen-2-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 1235591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).