tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride

C96H102ClF4N5O16S9 — CID 159422139

IUPACtert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride
SMILESC.C.C.C.C.COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1.Cc1c(C(=O)O)sc2ccccc12.Cc1c(N)sc2ccccc12.Cc1c(NC(=O)OC(C)(C)C)sc2ccccc12.Cc1c(NS(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.Cl
InChIInChI=1S/C25H19F4NO4S2.C17H15NO4S2.C16H13NO4S2.C14H17NO2S.C10H8O2S.C9H9NS.5CH4.ClH/c1-15-19-5-3-4-6-22(19)35-23(15)30(14-16-7-12-21(26)20(13-16)25(27,28)29)36(32,33)18-10-8-17(9-11-18)24(31)34-2;1-11-14-5-3-4-6-15(14)23-16(11)18-24(20,21)13-9-7-12(8-10-13)17(19)22-2;1-10-13-4-2-3-5-14(13)22-15(10)17-23(20,21)12-8-6-11(7-9-12)16(18)19;1-9-10-7-5-6-8-11(10)18-12(9)15-13(16)17-14(2,3)4;1-6-7-4-2-3-5-8(7)13-9(6)10(11)12;1-6-7-4-2-3-5-8(7)11-9(6)10;;;;;;/h3-13H,14H2,1-2H3;3-10,18H,1-2H3;2-9,17H,1H3,(H,18,19);5-8H,1-4H3,(H,15,16);2-5H,1H3,(H,11,12);2-5H,10H2,1H3;5*1H4;1H
InChIKeyZQCZKPREZCNCRU-UHFFFAOYSA-N
MW1981.94 g/mol
LogP27.91
Rot. Bonds16

About tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride

tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride (PubChem CID 159422139) has the molecular formula C96H102ClF4N5O16S9 and a molecular weight of 1981.94 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride
PubChem CID159422139
Molecular FormulaC96H102ClF4N5O16S9
Molecular Weight1981.94 g/mol
Exact Mass1979.44
IUPAC Nametert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride
SMILESC.C.C.C.C.COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1.Cc1c(C(=O)O)sc2ccccc12.Cc1c(N)sc2ccccc12.Cc1c(NC(=O)OC(C)(C)C)sc2ccccc12.Cc1c(NS(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.Cl
InChIInChI=1S/C25H19F4NO4S2.C17H15NO4S2.C16H13NO4S2.C14H17NO2S.C10H8O2S.C9H9NS.5CH4.ClH/c1-15-19-5-3-4-6-22(19)35-23(15)30(14-16-7-12-21(26)20(13-16)25(27,28)29)36(32,33)18-10-8-17(9-11-18)24(31)34-2;1-11-14-5-3-4-6-15(14)23-16(11)18-24(20,21)13-9-7-12(8-10-13)17(19)22-2;1-10-13-4-2-3-5-14(13)22-15(10)17-23(20,21)12-8-6-11(7-9-12)16(18)19;1-9-10-7-5-6-8-11(10)18-12(9)15-13(16)17-14(2,3)4;1-6-7-4-2-3-5-8(7)13-9(6)10(11)12;1-6-7-4-2-3-5-8(7)11-9(6)10;;;;;;/h3-13H,14H2,1-2H3;3-10,18H,1-2H3;2-9,17H,1H3,(H,18,19);5-8H,1-4H3,(H,15,16);2-5H,1H3,(H,11,12);2-5H,10H2,1H3;5*1H4;1H
InChIKeyZQCZKPREZCNCRU-UHFFFAOYSA-N
XLogP27.91
TPSA321.27 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.94
LogP ≤ 527.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
CID 159498709
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 158175635
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid
CID 160764833
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
CID 160774252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride?
The IUPAC name of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride (CID 159422139) is tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride is C.C.C.C.C.COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1.Cc1c(C(=O)O)sc2ccccc12.Cc1c(N)sc2ccccc12.Cc1c(NC(=O)OC(C)(C)C)sc2ccccc12.Cc1c(NS(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.Cl.
What is the InChIKey of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride?
The InChIKey is ZQCZKPREZCNCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO4S2.C17H15NO4S2.C16H13NO4S2.C14H17NO2S.C10H8O2S.C9H9NS.5CH4.ClH/c1-15-19-5-3-4-6-22(19)35-23(15)30(14-16-7-12-21(26)20(13-16)25(27,28)29)36(32,33)18-10-8-17(9-11-18)24(31)34-2;1-11-14-5-3-4-6-15(14)23-16(11)18-24(20,21)13-9-7-12(8-10-13)17(19)22-2;1-10-13-4-2-3-5-14(13)22-15(10)17-23(20,21)12-8-6-11(7-9-12)16(18)19;1-9-10-7-5-6-8-11(10)18-12(9)15-13(16)17-14(2,3)4;1-6-7-4-2-3-5-8(7)13-9(6)10(11)12;1-6-7-4-2-3-5-8(7)11-9(6)10;;;;;;/h3-13H,14H2,1-2H3;3-10,18H,1-2H3;2-9,17H,1H3,(H,18,19);5-8H,1-4H3,(H,15,16);2-5H,1H3,(H,11,12);2-5H,10H2,1H3;5*1H4;1H.
What are the key properties of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride?
tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride has a molecular weight of 1981.94 g/mol, XLogP of 27.91, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 159422139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).