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

C20H18ClN3O3S — CID 4668972

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

ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4668972) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4668972
• Molecular Formula: C20H18ClN3O3S
• Molecular Weight: 415.90 g/mol
• Exact Mass: 415.08
• IUPAC Name: ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3ccccc3Cl)c2C#N)C1
• InChI: InChI=1S/C20H18ClN3O3S/c1-2-27-20(26)24-10-9-14-15(11-22)19(28-17(14)12-24)23-18(25)8-7-13-5-3-4-6-16(13)21/h3-8H,2,9-10,12H2,1H3,(H,23,25)
• InChIKey: AIMXNJJYUMLFKA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	4.44
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-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4668972) is ethyl 2-[3-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3ccccc3Cl)c2C#N)C1.

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

The InChIKey is AIMXNJJYUMLFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-2-27-20(26)24-10-9-14-15(11-22)19(28-17(14)12-24)23-18(25)8-7-13-5-3-4-6-16(13)21/h3-8H,2,9-10,12H2,1H3,(H,23,25).

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

ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4668972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).