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

C20H15ClN2O3S — CID 55429519

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

(2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 55429519) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

• Compound Name: (2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• PubChem CID: 55429519
• Molecular Formula: C20H15ClN2O3S
• Molecular Weight: 398.87 g/mol
• Exact Mass: 398.05
• IUPAC Name: (2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• SMILES: O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCc2sccc2C1c1ccccc1
• InChI: InChI=1S/C20H15ClN2O3S/c21-17-7-6-14(23(25)26)12-16(17)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2
• InChIKey: TUXJTBKDFZOVQJ-UHFFFAOYSA-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-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The IUPAC name of (2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 55429519) is (2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

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

The canonical SMILES for (2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCc2sccc2C1c1ccccc1.

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

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

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

(2-chloro-5-nitrophenyl)-(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-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 55429519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).