(E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one

C25H28F2N3OPS — CID 170150174

About (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one

(E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one (PubChem CID 170150174) has the molecular formula C25H28F2N3OPS and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one
• PubChem CID: 170150174
• Molecular Formula: C25H28F2N3OPS
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.17
• IUPAC Name: (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one
• SMILES: CC/C=C/C(=O)N1Cc2sc(C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)P)C1
• InChI: InChI=1S/C25H28F2N3OPS/c1-4-6-11-23(31)29-13-20(19-12-16(3)33-22(19)15-29)17-9-7-8-10-18(17)21-14-30(5-2)28-24(21)25(26,27)32/h6-12,14,20H,4-5,13,15,32H2,1-3H3/b11-6+/t20-/m0/s1
• InChIKey: NMHGWJFAMXPOFT-OJWOGGGRSA-N
• XLogP: 6.30
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	6.30
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 (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one?

The IUPAC name of (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one (CID 170150174) is (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one.

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

The canonical SMILES for (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one is CC/C=C/C(=O)N1Cc2sc(C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)P)C1.

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

The InChIKey is NMHGWJFAMXPOFT-OJWOGGGRSA-N. The full InChI is InChI=1S/C25H28F2N3OPS/c1-4-6-11-23(31)29-13-20(19-12-16(3)33-22(19)15-29)17-9-7-8-10-18(17)21-14-30(5-2)28-24(21)25(26,27)32/h6-12,14,20H,4-5,13,15,32H2,1-3H3/b11-6+/t20-/m0/s1.

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

(E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one has a molecular weight of 487.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one is sourced from PubChem (CID 170150174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).