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

C18H19N5O3S — CID 59486190

IUPAC3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(-c2c(C#N)c(NCCCO)nc3sc(C(N)=O)c(N)c23)oc1C
InChIInChI=1S/C18H19N5O3S/c1-8-6-11(26-9(8)2)12-10(7-19)17(22-4-3-5-24)23-18-13(12)14(20)15(27-18)16(21)25/h6,24H,3-5,20H2,1-2H3,(H2,21,25)(H,22,23)
InChIKeyFJKSKQNQYQRUBJ-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.52
Rot. Bonds6

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

3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 59486190) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID59486190
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(-c2c(C#N)c(NCCCO)nc3sc(C(N)=O)c(N)c23)oc1C
InChIInChI=1S/C18H19N5O3S/c1-8-6-11(26-9(8)2)12-10(7-19)17(22-4-3-5-24)23-18-13(12)14(20)15(27-18)16(21)25/h6,24H,3-5,20H2,1-2H3,(H2,21,25)(H,22,23)
InChIKeyFJKSKQNQYQRUBJ-UHFFFAOYSA-N
XLogP2.52
TPSA151.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 59486190) is 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(-c2c(C#N)c(NCCCO)nc3sc(C(N)=O)c(N)c23)oc1C.
What is the InChIKey of 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FJKSKQNQYQRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-8-6-11(26-9(8)2)12-10(7-19)17(22-4-3-5-24)23-18-13(12)14(20)15(27-18)16(21)25/h6,24H,3-5,20H2,1-2H3,(H2,21,25)(H,22,23).
What are the key properties of 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)-6-(3-hydroxypropylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 59486190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).