ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H23N3O4S2 — CID 70852152

About ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70852152) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 70852152
• Molecular Formula: C23H23N3O4S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.11
• IUPAC Name: ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3sccc3Oc3ccccc3)c2N)C1
• InChI: InChI=1S/C23H23N3O4S2/c1-2-29-23(28)26-12-10-16-19(14-26)32-22(21(16)24)25-20(27)9-8-18-17(11-13-31-18)30-15-6-4-3-5-7-15/h3-9,11,13H,2,10,12,14,24H2,1H3,(H,25,27)/b9-8+
• InChIKey: DAZJNMOIYUHKFN-CMDGGOBGSA-N
• XLogP: 5.35
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 70852152) is ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3sccc3Oc3ccccc3)c2N)C1.

What is the InChIKey of ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is DAZJNMOIYUHKFN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-2-29-23(28)26-12-10-16-19(14-26)32-22(21(16)24)25-20(27)9-8-18-17(11-13-31-18)30-15-6-4-3-5-7-15/h3-9,11,13H,2,10,12,14,24H2,1H3,(H,25,27)/b9-8+.

What are the key properties of ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-2-[[(E)-3-(3-phenoxythiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70852152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).