4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C25H26N4O3S — CID 137258993

About 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 137258993) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 137258993
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
• SMILES: Cc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)cc1
• InChI: InChI=1S/C25H26N4O3S/c1-13-5-8-16(9-6-13)29-20(24(31)32-28-29)21(30)22-19(26)17-12-14-11-15(25(2,3)4)7-10-18(14)27-23(17)33-22/h5-6,8-9,12,15H,7,10-11H2,1-4H3,(H2-,26,28,30,31)
• InChIKey: NSQHYDWYMZKWPS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 108.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 137258993) is 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)cc1.

What is the InChIKey of 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is NSQHYDWYMZKWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-13-5-8-16(9-6-13)29-20(24(31)32-28-29)21(30)22-19(26)17-12-14-11-15(25(2,3)4)7-10-18(14)27-23(17)33-22/h5-6,8-9,12,15H,7,10-11H2,1-4H3,(H2-,26,28,30,31).

What are the key properties of 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 462.58 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137258993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).