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

C25H27ClFN3OS — CID 170150171

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

1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170150171) has the molecular formula C25H27ClFN3OS and a molecular weight of 472.03 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170150171
• Molecular Formula: C25H27ClFN3OS
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.15
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2cccc(C)c2-c2cn(CC)nc2C(C)(C)F)C1
• InChI: InChI=1S/C25H27ClFN3OS/c1-6-22(31)29-12-18(17-11-21(26)32-20(17)14-29)16-10-8-9-15(3)23(16)19-13-30(7-2)28-24(19)25(4,5)27/h6,8-11,13,18H,1,7,12,14H2,2-5H3/t18-/m0/s1
• InChIKey: KYGZZJSYJPCRTC-SFHVURJKSA-N
• XLogP: 6.46
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170150171) is 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2cccc(C)c2-c2cn(CC)nc2C(C)(C)F)C1.

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

The InChIKey is KYGZZJSYJPCRTC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClFN3OS/c1-6-22(31)29-12-18(17-11-21(26)32-20(17)14-29)16-10-8-9-15(3)23(16)19-13-30(7-2)28-24(19)25(4,5)27/h6,8-11,13,18H,1,7,12,14H2,2-5H3/t18-/m0/s1.

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

1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 472.03 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170150171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).