methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate

C31H36FN3O7S2 — CID 123918528

About methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate

methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 123918528) has the molecular formula C31H36FN3O7S2 and a molecular weight of 645.78 g/mol. Its IUPAC name is methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate
• PubChem CID: 123918528
• Molecular Formula: C31H36FN3O7S2
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.20
• IUPAC Name: methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate
• SMILES: COC(=O)C1=C(S(=O)(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCC(C)CC5)c(OC)cc34)c(F)c2)CCS1
• InChI: InChI=1S/C31H36FN3O7S2/c1-20-8-13-35(14-9-20)12-4-15-41-28-19-24-22(18-27(28)39-2)25(7-11-33-24)42-26-6-5-21(17-23(26)32)34-44(37,38)29-10-16-43-30(29)31(36)40-3/h5-7,11,17-20,34H,4,8-10,12-16H2,1-3H3
• InChIKey: WLPMPJXRBHCHAE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate?

The IUPAC name of methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate (CID 123918528) is methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate.

What is the SMILES notation for methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate?

The canonical SMILES for methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(S(=O)(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCC(C)CC5)c(OC)cc34)c(F)c2)CCS1.

What is the InChIKey of methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate?

The InChIKey is WLPMPJXRBHCHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O7S2/c1-20-8-13-35(14-9-20)12-4-15-41-28-19-24-22(18-27(28)39-2)25(7-11-33-24)42-26-6-5-21(17-23(26)32)34-44(37,38)29-10-16-43-30(29)31(36)40-3/h5-7,11,17-20,34H,4,8-10,12-16H2,1-3H3.

What are the key properties of methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate?

methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 645.78 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 123918528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).