1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C28H28FN3O2S — CID 170149906

About 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149906) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170149906
• Molecular Formula: C28H28FN3O2S
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(-c3ccco3)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(C)(C)F)C1
• InChI: InChI=1S/C28H28FN3O2S/c1-5-26(33)31-15-21(20-14-24(35-25(20)17-31)23-12-9-13-34-23)18-10-7-8-11-19(18)22-16-32(6-2)30-27(22)28(3,4)29/h5,7-14,16,21H,1,6,15,17H2,2-4H3/t21-/m0/s1
• InChIKey: FZYSRUNFJVQLDJ-NRFANRHFSA-N
• XLogP: 6.76
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149906) is 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(-c3ccco3)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(C)(C)F)C1.

What is the InChIKey of 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is FZYSRUNFJVQLDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-5-26(33)31-15-21(20-14-24(35-25(20)17-31)23-12-9-13-34-23)18-10-7-8-11-19(18)22-16-32(6-2)30-27(22)28(3,4)29/h5,7-14,16,21H,1,6,15,17H2,2-4H3/t21-/m0/s1.

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

1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 489.62 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).