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

C18H13ClFN3O3S — CID 69111985

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

2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 69111985) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 69111985
• Molecular Formula: C18H13ClFN3O3S
• Molecular Weight: 405.84 g/mol
• Exact Mass: 405.04
• IUPAC Name: 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: N#Cc1c(NC(=O)C=Cc2cccc(Cl)c2F)sc2c1CCN(C(=O)O)C2
• InChI: InChI=1S/C18H13ClFN3O3S/c19-13-3-1-2-10(16(13)20)4-5-15(24)22-17-12(8-21)11-6-7-23(18(25)26)9-14(11)27-17/h1-5H,6-7,9H2,(H,22,24)(H,25,26)
• InChIKey: LVBAEWPKLAUNHJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.84
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 69111985) is 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

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

The canonical SMILES for 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is N#Cc1c(NC(=O)C=Cc2cccc(Cl)c2F)sc2c1CCN(C(=O)O)C2.

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

The InChIKey is LVBAEWPKLAUNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c19-13-3-1-2-10(16(13)20)4-5-15(24)22-17-12(8-21)11-6-7-23(18(25)26)9-14(11)27-17/h1-5H,6-7,9H2,(H,22,24)(H,25,26).

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

2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 405.84 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 69111985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).