ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C30H38FNO3S — CID 145042387

About ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 145042387) has the molecular formula C30H38FNO3S and a molecular weight of 511.70 g/mol. Its IUPAC name is ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

• Compound Name: ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• PubChem CID: 145042387
• Molecular Formula: C30H38FNO3S
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.26
• IUPAC Name: ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• SMILES: CC.CC.CCOc1c(OSc2cccc(F)c2)ccc2c1CN1CCc3cc(OC)ccc3C1C2
• InChI: InChI=1S/C26H26FNO3S.2C2H6/c1-3-30-26-23-16-28-12-11-18-13-20(29-2)8-9-22(18)24(28)14-17(23)7-10-25(26)31-32-21-6-4-5-19(27)15-21;2*1-2/h4-10,13,15,24H,3,11-12,14,16H2,1-2H3;2*1-2H3
• InChIKey: JZGPPQKPBYXZEJ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The IUPAC name of ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 145042387) is ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

What is the SMILES notation for ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The canonical SMILES for ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is CC.CC.CCOc1c(OSc2cccc(F)c2)ccc2c1CN1CCc3cc(OC)ccc3C1C2.

What is the InChIKey of ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The InChIKey is JZGPPQKPBYXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S.2C2H6/c1-3-30-26-23-16-28-12-11-18-13-20(29-2)8-9-22(18)24(28)14-17(23)7-10-25(26)31-32-21-6-4-5-19(27)15-21;2*1-2/h4-10,13,15,24H,3,11-12,14,16H2,1-2H3;2*1-2H3.

What are the key properties of ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 511.70 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 145042387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).