1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C₂₂H₂₂ClN₃OS — CID 156810209

About 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810209) has the molecular formula C₂₂H₂₂ClN₃OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-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-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810209
• Molecular Formula: C₂₂H₂₂ClN₃OS
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.12
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-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](c2ccccc2-c2c(C)nn(C)c2C)C1
• InChI: InChI=1S/C22H22ClN3OS/c1-5-21(27)26-11-18(17-10-20(23)28-19(17)12-26)15-8-6-7-9-16(15)22-13(2)24-25(4)14(22)3/h5-10,18H,1,11-12H2,2-4H3/t18-/m1/s1
• InChIKey: LUBJCURHGUUWPO-GOSISDBHSA-N
• XLogP: 5.08
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.96
LogP ≤ 5	5.08
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-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-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-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810209) is 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-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-chloro-4-[2-(1,3,5-trimethylpyrazol-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-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-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](c2ccccc2-c2c(C)nn(C)c2C)C1.

What is the InChIKey of 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is LUBJCURHGUUWPO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-5-21(27)26-11-18(17-10-20(23)28-19(17)12-26)15-8-6-7-9-16(15)22-13(2)24-25(4)14(22)3/h5-10,18H,1,11-12H2,2-4H3/t18-/m1/s1.

What are the key properties of 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 411.96 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156810209 — identifiers, structure, computed properties (public domain)

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