methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H22N2O3S — CID 4154998

About methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4154998) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4154998
• Molecular Formula: C20H22N2O3S
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.14
• IUPAC Name: methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCN1CCc2c(sc(NC(=O)C=Cc3ccccc3)c2C(=O)OC)C1
• InChI: InChI=1S/C20H22N2O3S/c1-3-22-12-11-15-16(13-22)26-19(18(15)20(24)25-2)21-17(23)10-9-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3,(H,21,23)
• InChIKey: SYJQGNHGIFCBBG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4154998) is methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCN1CCc2c(sc(NC(=O)C=Cc3ccccc3)c2C(=O)OC)C1.

What is the InChIKey of methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is SYJQGNHGIFCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-22-12-11-15-16(13-22)26-19(18(15)20(24)25-2)21-17(23)10-9-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3,(H,21,23).

What are the key properties of methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4154998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).