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

C22H17F3N2O5S — CID 59934252

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

(4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 59934252) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 59934252
• Molecular Formula: C22H17F3N2O5S
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.08
• IUPAC Name: (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: COc1ccc(C(=O)N2CCc3sccc3C2c2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H17F3N2O5S/c1-31-18-7-4-14(12-17(18)27(29)30)21(28)26-10-8-19-16(9-11-33-19)20(26)13-2-5-15(6-3-13)32-22(23,24)25/h2-7,9,11-12,20H,8,10H2,1H3
• InChIKey: MJKJCPSDEYXRIZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 59934252) is (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

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

The canonical SMILES for (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is COc1ccc(C(=O)N2CCc3sccc3C2c2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-].

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

The InChIKey is MJKJCPSDEYXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-31-18-7-4-14(12-17(18)27(29)30)21(28)26-10-8-19-16(9-11-33-19)20(26)13-2-5-15(6-3-13)32-22(23,24)25/h2-7,9,11-12,20H,8,10H2,1H3.

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

(4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 478.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 59934252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).