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

C24H23ClN2OS — CID 156810114

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

2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal (PubChem CID 156810114) has the molecular formula C24H23ClN2OS and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal
• PubChem CID: 156810114
• Molecular Formula: C24H23ClN2OS
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.12
• IUPAC Name: 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal
• SMILES: C=C(C=O)CN1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cnc(C)c(C)c2)C1
• InChI: InChI=1S/C24H23ClN2OS/c1-15(14-28)11-27-12-22(21-9-24(25)29-23(21)13-27)20-7-5-4-6-19(20)18-8-16(2)17(3)26-10-18/h4-10,14,22H,1,11-13H2,2-3H3/t22-/m1/s1
• InChIKey: KRFHRENBHSPEEK-JOCHJYFZSA-N
• XLogP: 5.78
• TPSA: 33.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal?

The IUPAC name of 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal (CID 156810114) is 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal.

What is the SMILES notation for 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal?

The canonical SMILES for 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal is C=C(C=O)CN1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cnc(C)c(C)c2)C1.

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

The InChIKey is KRFHRENBHSPEEK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23ClN2OS/c1-15(14-28)11-27-12-22(21-9-24(25)29-23(21)13-27)20-7-5-4-6-19(20)18-8-16(2)17(3)26-10-18/h4-10,14,22H,1,11-13H2,2-3H3/t22-/m1/s1.

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

2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal has a molecular weight of 422.98 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-2-chloro-4-[2-(5,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal is sourced from PubChem (CID 156810114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).