4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C22H20ClF3N4O3S — CID 134333804

About 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333804) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 134333804
• Molecular Formula: C22H20ClF3N4O3S
• Molecular Weight: 512.94 g/mol
• Exact Mass: 512.09
• IUPAC Name: 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=S)NC(C)(C)C(F)(F)F)c(Cl)c3)c2cc1C(N)=O
• InChI: InChI=1S/C22H20ClF3N4O3S/c1-21(2,22(24,25)26)30-20(34)29-15-5-4-11(8-14(15)23)33-17-6-7-28-16-10-18(32-3)13(19(27)31)9-12(16)17/h4-10H,1-3H3,(H2,27,31)(H2,29,30,34)
• InChIKey: NJSMSEVKCNIGFT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 98.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.94
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333804) is 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(C)(C)C(F)(F)F)c(Cl)c3)c2cc1C(N)=O.

What is the InChIKey of 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is NJSMSEVKCNIGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-21(2,22(24,25)26)30-20(34)29-15-5-4-11(8-14(15)23)33-17-6-7-28-16-10-18(32-3)13(19(27)31)9-12(16)17/h4-10H,1-3H3,(H2,27,31)(H2,29,30,34).

What are the key properties of 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 512.94 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).