1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

C18H17F3N2O3S2 — CID 55428463

About 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 55428463) has the molecular formula C18H17F3N2O3S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
• PubChem CID: 55428463
• Molecular Formula: C18H17F3N2O3S2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.06
• IUPAC Name: 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
• SMILES: CCC1c2ccsc2CCN1C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H17F3N2O3S2/c1-2-13-12-6-8-27-15(12)5-7-22(13)17(24)10-28-16-4-3-11(18(19,20)21)9-14(16)23(25)26/h3-4,6,8-9,13H,2,5,7,10H2,1H3
• InChIKey: XFBNRWHQFUGZQJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

The IUPAC name of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (CID 55428463) is 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

What is the SMILES notation for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

The canonical SMILES for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is CCC1c2ccsc2CCN1C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

The InChIKey is XFBNRWHQFUGZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S2/c1-2-13-12-6-8-27-15(12)5-7-22(13)17(24)10-28-16-4-3-11(18(19,20)21)9-14(16)23(25)26/h3-4,6,8-9,13H,2,5,7,10H2,1H3.

What are the key properties of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 430.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 55428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).