1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C24H23F2N2OPS — CID 170149719

About 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149719) has the molecular formula C24H23F2N2OPS and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170149719
• Molecular Formula: C24H23F2N2OPS
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.12
• IUPAC Name: 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(CC)cc2C(c2ccccc2-c2cnccc2C(F)(F)P)C1
• InChI: InChI=1S/C24H23F2N2OPS/c1-3-15-11-18-20(13-28(23(29)4-2)14-22(18)31-15)17-8-6-5-7-16(17)19-12-27-10-9-21(19)24(25,26)30/h4-12,20H,2-3,13-14,30H2,1H3
• InChIKey: AQMSLUFYBUOLAB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149719) is 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(CC)cc2C(c2ccccc2-c2cnccc2C(F)(F)P)C1.

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

The InChIKey is AQMSLUFYBUOLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N2OPS/c1-3-15-11-18-20(13-28(23(29)4-2)14-22(18)31-15)17-8-6-5-7-16(17)19-12-27-10-9-21(19)24(25,26)30/h4-12,20H,2-3,13-14,30H2,1H3.

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

1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 456.50 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).