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

C23H26FN3O2P2S — CID 170149888

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

1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149888) has the molecular formula C23H26FN3O2P2S and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170149888
• Molecular Formula: C23H26FN3O2P2S
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(C)cc2C(c2ccc(O)cc2-c2cn(CC)nc2C(F)(P)P)C1
• InChI: InChI=1S/C23H26FN3O2P2S/c1-4-21(29)26-10-18(17-8-13(3)32-20(17)12-26)15-7-6-14(28)9-16(15)19-11-27(5-2)25-22(19)23(24,30)31/h4,6-9,11,18,28H,1,5,10,12,30-31H2,2-3H3
• InChIKey: WNZWGDQGBMBSQE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149888) is 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-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-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C)cc2C(c2ccc(O)cc2-c2cn(CC)nc2C(F)(P)P)C1.

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

The InChIKey is WNZWGDQGBMBSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2P2S/c1-4-21(29)26-10-18(17-8-13(3)32-20(17)12-26)15-7-6-14(28)9-16(15)19-11-27(5-2)25-22(19)23(24,30)31/h4,6-9,11,18,28H,1,5,10,12,30-31H2,2-3H3.

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

1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 489.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).