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

C19H15ClN2O2S — CID 156810294

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

1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810294) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810294
• Molecular Formula: C19H15ClN2O2S
• Molecular Weight: 370.86 g/mol
• Exact Mass: 370.05
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)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-c2cnoc2)C1
• InChI: InChI=1S/C19H15ClN2O2S/c1-2-19(23)22-9-16(15-7-18(20)25-17(15)10-22)14-6-4-3-5-13(14)12-8-21-24-11-12/h2-8,11,16H,1,9-10H2/t16-/m0/s1
• InChIKey: VKAAOOWBJSVLCG-INIZCTEOSA-N
• XLogP: 4.72
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.86
LogP ≤ 5	4.72
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-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810294) is 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)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-c2cnoc2)C1.

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

The InChIKey is VKAAOOWBJSVLCG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-2-19(23)22-9-16(15-7-18(20)25-17(15)10-22)14-6-4-3-5-13(14)12-8-21-24-11-12/h2-8,11,16H,1,9-10H2/t16-/m0/s1.

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

1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 370.86 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-[2-(1,2-oxazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).