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

C25H23Cl2N3O2S — CID 156810516

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

1-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810516) has the molecular formula C25H23Cl2N3O2S and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-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-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810516
• Molecular Formula: C25H23Cl2N3O2S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 499.09
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)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-c2cnc(N3CCOCC3)c(Cl)c2)C1
• InChI: InChI=1S/C25H23Cl2N3O2S/c1-2-24(31)30-14-20(19-12-23(27)33-22(19)15-30)18-6-4-3-5-17(18)16-11-21(26)25(28-13-16)29-7-9-32-10-8-29/h2-6,11-13,20H,1,7-10,14-15H2/t20-/m1/s1
• InChIKey: RGVOLTRWWRSTQK-HXUWFJFHSA-N
• XLogP: 5.61
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	5.61
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-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-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-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810516) is 1-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-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-chloro-4-[2-(5-chloro-6-morpholin-4-yl-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-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)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-c2cnc(N3CCOCC3)c(Cl)c2)C1.

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

The InChIKey is RGVOLTRWWRSTQK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S/c1-2-24(31)30-14-20(19-12-23(27)33-22(19)15-30)18-6-4-3-5-17(18)16-11-21(26)25(28-13-16)29-7-9-32-10-8-29/h2-6,11-13,20H,1,7-10,14-15H2/t20-/m1/s1.

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

1-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 500.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-[2-(5-chloro-6-morpholin-4-yl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).