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

C22H19ClFN3S — CID 170149962

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

1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine (PubChem CID 170149962) has the molecular formula C22H19ClFN3S and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine
• PubChem CID: 170149962
• Molecular Formula: C22H19ClFN3S
• Molecular Weight: 411.93 g/mol
• Exact Mass: 411.10
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine
• SMILES: [H]/N=C(\C=C)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cnc(F)c(C)c2)C1
• InChI: InChI=1S/C22H19ClFN3S/c1-3-21(25)27-11-18(17-9-20(23)28-19(17)12-27)16-7-5-4-6-15(16)14-8-13(2)22(24)26-10-14/h3-10,18,25H,1,11-12H2,2H3/b25-21+/t18-/m1/s1
• InChIKey: OGMRXECWXISRSV-IQWWUADYSA-N
• XLogP: 6.02
• TPSA: 39.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.93
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine (CID 170149962) is 1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine.

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

The canonical SMILES for 1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine is [H]/N=C(\C=C)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cnc(F)c(C)c2)C1.

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

The InChIKey is OGMRXECWXISRSV-IQWWUADYSA-N. The full InChI is InChI=1S/C22H19ClFN3S/c1-3-21(25)27-11-18(17-9-20(23)28-19(17)12-27)16-7-5-4-6-15(16)14-8-13(2)22(24)26-10-14/h3-10,18,25H,1,11-12H2,2H3/b25-21+/t18-/m1/s1.

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

1-[(4R)-2-chloro-4-[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine has a molecular weight of 411.93 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 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-5-methyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine is sourced from PubChem (CID 170149962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).