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

C25H26N2O2S — CID 156810144

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

1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810144) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810144
• Molecular Formula: C25H26N2O2S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.17
• IUPAC Name: 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(C)cc2[C@@H](c2ccccc2-c2cccnc2OC(C)C)C1
• InChI: InChI=1S/C25H26N2O2S/c1-5-24(28)27-14-22(21-13-17(4)30-23(21)15-27)19-10-7-6-9-18(19)20-11-8-12-26-25(20)29-16(2)3/h5-13,16,22H,1,14-15H2,2-4H3/t22-/m1/s1
• InChIKey: LIQQJLUCJOHVKE-JOCHJYFZSA-N
• XLogP: 5.57
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	5.57
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-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810144) is 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)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-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C)cc2[C@@H](c2ccccc2-c2cccnc2OC(C)C)C1.

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

The InChIKey is LIQQJLUCJOHVKE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-5-24(28)27-14-22(21-13-17(4)30-23(21)15-27)19-10-7-6-9-18(19)20-11-8-12-26-25(20)29-16(2)3/h5-13,16,22H,1,14-15H2,2-4H3/t22-/m1/s1.

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

1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 418.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-methyl-4-[2-(2-propan-2-yloxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).