prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate

C17H15N3O3S — CID 645566

About prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate

prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 645566) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
• PubChem CID: 645566
• Molecular Formula: C17H15N3O3S
• Molecular Weight: 341.39 g/mol
• Exact Mass: 341.08
• IUPAC Name: prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1
• InChI: InChI=1S/C17H15N3O3S/c1-3-6-23-17(21)12-9(2)20-16-14(15(19)11(8-18)24-16)13(12)10-5-4-7-22-10/h3-5,7,13,20H,1,6,19H2,2H3
• InChIKey: PWFVWAUQDPSDQD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.39
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?

The IUPAC name of prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate (CID 645566) is prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate is C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1.

What is the InChIKey of prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?

The InChIKey is PWFVWAUQDPSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-3-6-23-17(21)12-9(2)20-16-14(15(19)11(8-18)24-16)13(12)10-5-4-7-22-10/h3-5,7,13,20H,1,6,19H2,2H3.

What are the key properties of prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?

prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 645566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).