methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

C28H20F3NO5S2 — CID 66907742

IUPACmethyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2sc3ccccc3c2C2=CC=C2)cc1
InChIInChI=1S/C28H20F3NO5S2/c1-36-27(33)20-11-15-22(16-12-20)39(34,35)32(17-18-9-13-21(14-10-18)37-28(29,30)31)26-25(19-5-4-6-19)23-7-2-3-8-24(23)38-26/h2-16H,17H2,1H3
InChIKeyQTELOYCUEOUJBC-UHFFFAOYSA-N
MW571.60 g/mol
LogP6.94
Rot. Bonds8

About methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 66907742) has the molecular formula C28H20F3NO5S2 and a molecular weight of 571.60 g/mol. Its IUPAC name is methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
PubChem CID66907742
Molecular FormulaC28H20F3NO5S2
Molecular Weight571.60 g/mol
Exact Mass571.07
IUPAC Namemethyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2sc3ccccc3c2C2=CC=C2)cc1
InChIInChI=1S/C28H20F3NO5S2/c1-36-27(33)20-11-15-22(16-12-20)39(34,35)32(17-18-9-13-21(14-10-18)37-28(29,30)31)26-25(19-5-4-6-19)23-7-2-3-8-24(23)38-26/h2-16H,17H2,1H3
InChIKeyQTELOYCUEOUJBC-UHFFFAOYSA-N
XLogP6.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate with MolForge

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Related Compounds

4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907479
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
methyl 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 67966857
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
CID 66906502
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (CID 66907742) is methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2sc3ccccc3c2C2=CC=C2)cc1.
What is the InChIKey of methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is QTELOYCUEOUJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3NO5S2/c1-36-27(33)20-11-15-22(16-12-20)39(34,35)32(17-18-9-13-21(14-10-18)37-28(29,30)31)26-25(19-5-4-6-19)23-7-2-3-8-24(23)38-26/h2-16H,17H2,1H3.
What are the key properties of methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 571.60 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66907742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).