(2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C20H15ClN2O3S — CID 9245809

About (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 9245809) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 9245809
• Molecular Formula: C20H15ClN2O3S
• Molecular Weight: 398.87 g/mol
• Exact Mass: 398.05
• IUPAC Name: (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCc2sccc2[C@H]1c1ccccc1
• InChI: InChI=1S/C20H15ClN2O3S/c21-17-12-14(23(25)26)6-7-15(17)20(24)22-10-8-18-16(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1
• InChIKey: BTMSITJLUONNNW-LJQANCHMSA-N
• XLogP: 5.10
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.87
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 9245809) is (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

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

The canonical SMILES for (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCc2sccc2[C@H]1c1ccccc1.

What is the InChIKey of (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The InChIKey is BTMSITJLUONNNW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-17-12-14(23(25)26)6-7-15(17)20(24)22-10-8-18-16(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1.

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

(2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 398.87 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 9245809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).