9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C18H15F3INO2S — CID 18186983

About 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 18186983) has the molecular formula C18H15F3INO2S and a molecular weight of 493.29 g/mol. Its IUPAC name is 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

• Compound Name: 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
• PubChem CID: 18186983
• Molecular Formula: C18H15F3INO2S
• Molecular Weight: 493.29 g/mol
• Exact Mass: 492.98
• IUPAC Name: 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccc(OC(F)(F)F)c(I)c1)C1=C(CCS1)N2
• InChI: InChI=1S/C18H15F3INO2S/c19-18(20,21)25-14-5-4-9(8-10(14)22)15-16-11(2-1-3-13(16)24)23-12-6-7-26-17(12)15/h4-5,8,15,23H,1-3,6-7H2
• InChIKey: JDGAZXSUYPQUGW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.29
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?

The IUPAC name of 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 18186983) is 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

What is the SMILES notation for 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?

The canonical SMILES for 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1C(c1ccc(OC(F)(F)F)c(I)c1)C1=C(CCS1)N2.

What is the InChIKey of 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?

The InChIKey is JDGAZXSUYPQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3INO2S/c19-18(20,21)25-14-5-4-9(8-10(14)22)15-16-11(2-1-3-13(16)24)23-12-6-7-26-17(12)15/h4-5,8,15,23H,1-3,6-7H2.

What are the key properties of 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?

9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 493.29 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 18186983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).