1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C21H16ClFN2OS — CID 156810220

About 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810220) has the molecular formula C21H16ClFN2OS and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810220
• Molecular Formula: C21H16ClFN2OS
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.07
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2ccc(F)nc2)C1
• InChI: InChI=1S/C21H16ClFN2OS/c1-2-21(26)25-11-17(16-9-19(22)27-18(16)12-25)15-6-4-3-5-14(15)13-7-8-20(23)24-10-13/h2-10,17H,1,11-12H2/t17-/m1/s1
• InChIKey: AAYXZEMXSMBSBB-QGZVFWFLSA-N
• XLogP: 5.26
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810220) is 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2ccc(F)nc2)C1.

What is the InChIKey of 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is AAYXZEMXSMBSBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16ClFN2OS/c1-2-21(26)25-11-17(16-9-19(22)27-18(16)12-25)15-6-4-3-5-14(15)13-7-8-20(23)24-10-13/h2-10,17H,1,11-12H2/t17-/m1/s1.

What are the key properties of 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 398.89 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-[2-(6-fluoro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).