3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile

C17H18N4O2S — CID 68506478

IUPAC3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1cc(-c2c(C#N)c(NCCCO)nc3scc(N)c23)oc1C
InChIInChI=1S/C17H18N4O2S/c1-9-6-13(23-10(9)2)14-11(7-18)16(20-4-3-5-22)21-17-15(14)12(19)8-24-17/h6,8,22H,3-5,19H2,1-2H3,(H,20,21)
InChIKeySIKOXDHTROESKT-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.42
Rot. Bonds5

About 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile

3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 68506478) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID68506478
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1cc(-c2c(C#N)c(NCCCO)nc3scc(N)c23)oc1C
InChIInChI=1S/C17H18N4O2S/c1-9-6-13(23-10(9)2)14-11(7-18)16(20-4-3-5-22)21-17-15(14)12(19)8-24-17/h6,8,22H,3-5,19H2,1-2H3,(H,20,21)
InChIKeySIKOXDHTROESKT-UHFFFAOYSA-N
XLogP3.42
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile (CID 68506478) is 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile is Cc1cc(-c2c(C#N)c(NCCCO)nc3scc(N)c23)oc1C.
What is the InChIKey of 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is SIKOXDHTROESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-9-6-13(23-10(9)2)14-11(7-18)16(20-4-3-5-22)21-17-15(14)12(19)8-24-17/h6,8,22H,3-5,19H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile?
3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 68506478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).