methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate

C30H32FN3O7S2 — CID 67073830

IUPACmethyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C30H32FN3O7S2/c1-38-26-18-21-23(19-27(26)40-15-6-14-34-12-4-3-5-13-34)32-11-9-24(21)41-25-8-7-20(17-22(25)31)33-43(36,37)28-10-16-42-29(28)30(35)39-2/h7-11,16-19,33H,3-6,12-15H2,1-2H3
InChIKeyDEOWGAWNGPTBNI-UHFFFAOYSA-N
MW629.73 g/mol
LogP6.08
Rot. Bonds12

About methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 67073830) has the molecular formula C30H32FN3O7S2 and a molecular weight of 629.73 g/mol. Its IUPAC name is methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID67073830
Molecular FormulaC30H32FN3O7S2
Molecular Weight629.73 g/mol
Exact Mass629.17
IUPAC Namemethyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C30H32FN3O7S2/c1-38-26-18-21-23(19-27(26)40-15-6-14-34-12-4-3-5-13-34)32-11-9-24(21)41-25-8-7-20(17-22(25)31)33-43(36,37)28-10-16-42-29(28)30(35)39-2/h7-11,16-19,33H,3-6,12-15H2,1-2H3
InChIKeyDEOWGAWNGPTBNI-UHFFFAOYSA-N
XLogP6.08
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
CID 163866032
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
CID 67071565
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
1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
CID 118468080
2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea
CID 172824198
3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 52913982
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 143878386
2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate (CID 67073830) is methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(F)c1.
What is the InChIKey of methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is DEOWGAWNGPTBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O7S2/c1-38-26-18-21-23(19-27(26)40-15-6-14-34-12-4-3-5-13-34)32-11-9-24(21)41-25-8-7-20(17-22(25)31)33-43(36,37)28-10-16-42-29(28)30(35)39-2/h7-11,16-19,33H,3-6,12-15H2,1-2H3.
What are the key properties of methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 629.73 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 67073830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).