4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid

C21H19FN2O2S — CID 110193577

About 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid

4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid (PubChem CID 110193577) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
• PubChem CID: 110193577
• Molecular Formula: C21H19FN2O2S
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.12
• IUPAC Name: 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
• SMILES: CC(C)=Nc1c(C(=O)O)sc2nc3c(c(-c4ccc(F)cc4)c12)CCCC3
• InChI: InChI=1S/C21H19FN2O2S/c1-11(2)23-18-17-16(12-7-9-13(22)10-8-12)14-5-3-4-6-15(14)24-20(17)27-19(18)21(25)26/h7-10H,3-6H2,1-2H3,(H,25,26)
• InChIKey: ZMRCSKBWGWBUKQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid?

The IUPAC name of 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid (CID 110193577) is 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid.

What is the SMILES notation for 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid?

The canonical SMILES for 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid is CC(C)=Nc1c(C(=O)O)sc2nc3c(c(-c4ccc(F)cc4)c12)CCCC3.

What is the InChIKey of 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid?

The InChIKey is ZMRCSKBWGWBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-11(2)23-18-17-16(12-7-9-13(22)10-8-12)14-5-3-4-6-15(14)24-20(17)27-19(18)21(25)26/h7-10H,3-6H2,1-2H3,(H,25,26).

What are the key properties of 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid?

4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid is sourced from PubChem (CID 110193577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).