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

C21H16Cl2N2OS — CID 156810475

About 1-[(4R)-2-chloro-4-[2-(5-chloro-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-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810475) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(5-chloro-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-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810475
• Molecular Formula: C21H16Cl2N2OS
• Molecular Weight: 415.35 g/mol
• Exact Mass: 414.04
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(5-chloro-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-c2cncc(Cl)c2)C1
• InChI: InChI=1S/C21H16Cl2N2OS/c1-2-21(26)25-11-18(17-8-20(23)27-19(17)12-25)16-6-4-3-5-15(16)13-7-14(22)10-24-9-13/h2-10,18H,1,11-12H2/t18-/m1/s1
• InChIKey: YMEQWOVCBVVWGY-GOSISDBHSA-N
• XLogP: 5.78
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.35
LogP ≤ 5	5.78
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-(5-chloro-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-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810475) is 1-[(4R)-2-chloro-4-[2-(5-chloro-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-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-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-c2cncc(Cl)c2)C1.

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

The InChIKey is YMEQWOVCBVVWGY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c1-2-21(26)25-11-18(17-8-20(23)27-19(17)12-25)16-6-4-3-5-15(16)13-7-14(22)10-24-9-13/h2-10,18H,1,11-12H2/t18-/m1/s1.

What are the key properties of 1-[(4R)-2-chloro-4-[2-(5-chloro-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-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 415.35 g/mol, XLogP of 5.78, 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-(5-chloro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).