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

C23H21ClN2OS — CID 156810553

About 1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-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-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810553) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-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-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810553
• Molecular Formula: C23H21ClN2OS
• Molecular Weight: 408.95 g/mol
• Exact Mass: 408.11
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-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-c2ccc(C)nc2C)C1
• InChI: InChI=1S/C23H21ClN2OS/c1-4-23(27)26-12-20(19-11-22(24)28-21(19)13-26)18-8-6-5-7-17(18)16-10-9-14(2)25-15(16)3/h4-11,20H,1,12-13H2,2-3H3/t20-/m1/s1
• InChIKey: DSOIXSANRNBKLO-HXUWFJFHSA-N
• XLogP: 5.74
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.95
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2,6-dimethyl-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-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810553) is 1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-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-(2,6-dimethyl-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-(2,6-dimethyl-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-c2ccc(C)nc2C)C1.

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

The InChIKey is DSOIXSANRNBKLO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c1-4-23(27)26-12-20(19-11-22(24)28-21(19)13-26)18-8-6-5-7-17(18)16-10-9-14(2)25-15(16)3/h4-11,20H,1,12-13H2,2-3H3/t20-/m1/s1.

What are the key properties of 1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-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-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 408.95 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).