ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H17ClFN3O3S — CID 68611659

About ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68611659) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68611659
• Molecular Formula: C20H17ClFN3O3S
• Molecular Weight: 433.89 g/mol
• Exact Mass: 433.07
• IUPAC Name: ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccc(Cl)c3F)c2C#N)C1
• InChI: InChI=1S/C20H17ClFN3O3S/c1-2-28-20(27)25-9-8-13-14(10-23)19(29-16(13)11-25)24-17(26)7-6-12-4-3-5-15(21)18(12)22/h3-7H,2,8-9,11H2,1H3,(H,24,26)
• InChIKey: PASASNIPPRSKKM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.89
LogP ≤ 5	4.58
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 ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68611659) is ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccc(Cl)c3F)c2C#N)C1.

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

The InChIKey is PASASNIPPRSKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-2-28-20(27)25-9-8-13-14(10-23)19(29-16(13)11-25)24-17(26)7-6-12-4-3-5-15(21)18(12)22/h3-7H,2,8-9,11H2,1H3,(H,24,26).

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

ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 433.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68611659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).