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

C24H28FN3OP2S — CID 170149884

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

1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149884) has the molecular formula C24H28FN3OP2S and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170149884
• Molecular Formula: C24H28FN3OP2S
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.14
• IUPAC Name: 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(CC)cc2[C@@H](c2ccccc2-c2cn(CC)nc2C(F)(P)P)C1
• InChI: InChI=1S/C24H28FN3OP2S/c1-4-15-11-18-19(12-27(22(29)5-2)14-21(18)32-15)16-9-7-8-10-17(16)20-13-28(6-3)26-23(20)24(25,30)31/h5,7-11,13,19H,2,4,6,12,14,30-31H2,1,3H3/t19-/m1/s1
• InChIKey: ITFJDLDTMQNUTN-LJQANCHMSA-N
• XLogP: 5.68
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149884) is 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]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-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(CC)cc2[C@@H](c2ccccc2-c2cn(CC)nc2C(F)(P)P)C1.

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

The InChIKey is ITFJDLDTMQNUTN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28FN3OP2S/c1-4-15-11-18-19(12-27(22(29)5-2)14-21(18)32-15)16-9-7-8-10-17(16)20-13-28(6-3)26-23(20)24(25,30)31/h5,7-11,13,19H,2,4,6,12,14,30-31H2,1,3H3/t19-/m1/s1.

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

1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 487.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).