4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C24H25ClFN5O4S — CID 134333997

About 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333997) has the molecular formula C24H25ClFN5O4S and a molecular weight of 534.01 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 134333997
• Molecular Formula: C24H25ClFN5O4S
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.13
• IUPAC Name: 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COCC1CCCN1NC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl
• InChI: InChI=1S/C24H25ClFN5O4S/c1-33-12-13-4-3-9-31(13)30-24(36)29-16-5-6-19(22(26)21(16)25)35-18-7-8-28-17-11-20(34-2)15(23(27)32)10-14(17)18/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H2,27,32)(H2,29,30,36)
• InChIKey: KMCDZVGEBOSXLV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333997) is 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

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

The canonical SMILES for 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COCC1CCCN1NC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl.

What is the InChIKey of 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is KMCDZVGEBOSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4S/c1-33-12-13-4-3-9-31(13)30-24(36)29-16-5-6-19(22(26)21(16)25)35-18-7-8-28-17-11-20(34-2)15(23(27)32)10-14(17)18/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H2,27,32)(H2,29,30,36).

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

4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 534.01 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).