3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide

C20H18N6O2S — CID 59486162

IUPAC3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNCCNc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N
InChIInChI=1S/C20H18N6O2S/c1-24-6-7-25-19-11(9-21)14(13-8-10-4-2-3-5-12(10)28-13)15-16(22)17(18(23)27)29-20(15)26-19/h2-5,8,24H,6-7,22H2,1H3,(H2,23,27)(H,25,26)
InChIKeySHULBUJKDUDLAR-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.89
Rot. Bonds6

About 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 59486162) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID59486162
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNCCNc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N
InChIInChI=1S/C20H18N6O2S/c1-24-6-7-25-19-11(9-21)14(13-8-10-4-2-3-5-12(10)28-13)15-16(22)17(18(23)27)29-20(15)26-19/h2-5,8,24H,6-7,22H2,1H3,(H2,23,27)(H,25,26)
InChIKeySHULBUJKDUDLAR-UHFFFAOYSA-N
XLogP2.89
TPSA142.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.89
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-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 59486162) is 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide is CNCCNc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N.
What is the InChIKey of 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SHULBUJKDUDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-24-6-7-25-19-11(9-21)14(13-8-10-4-2-3-5-12(10)28-13)15-16(22)17(18(23)27)29-20(15)26-19/h2-5,8,24H,6-7,22H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 59486162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).