4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid

C97H110N14O24S8 — CID 159702940

IUPAC4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid
SMILESC.COc1c(N)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c(N)cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c(NC(=O)c4cccnc4)cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c([N+](=O)[O-])cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.O=C(O)c1cc2c([N+](=O)[O-])cccc2s1.O=C(O)c1cccnc1
InChIInChI=1S/C27H28N4O5S2.C21H23N3O6S2.C21H25N3O4S2.C12H20N2O3S.C9H5NO4S.C6H5NO2.CH4/c1-27(2,3)17-12-20(24(36-4)21(13-17)31-38(5,34)35)30-26(33)23-14-18-19(9-6-10-22(18)37-23)29-25(32)16-8-7-11-28-15-16;1-21(2,3)12-9-14(19(30-4)15(10-12)23-32(5,28)29)22-20(25)18-11-13-16(24(26)27)7-6-8-17(13)31-18;1-21(2,3)12-9-15(19(28-4)16(10-12)24-30(5,26)27)23-20(25)18-11-13-14(22)7-6-8-17(13)29-18;1-12(2,3)8-6-9(13)11(17-4)10(7-8)14-18(5,15)16;11-9(12)8-4-5-6(10(13)14)2-1-3-7(5)15-8;8-6(9)5-2-1-3-7-4-5;/h6-15,31H,1-5H3,(H,29,32)(H,30,33);6-11,23H,1-5H3,(H,22,25);6-11,24H,22H2,1-5H3,(H,23,25);6-7,14H,13H2,1-5H3;1-4H,(H,11,12);1-4H,(H,8,9);1H4
InChIKeyMXVXFJDKQPAQBU-UHFFFAOYSA-N
MW2112.56 g/mol
LogP20.50
Rot. Bonds24

About 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid

4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid (PubChem CID 159702940) has the molecular formula C97H110N14O24S8 and a molecular weight of 2112.56 g/mol. Its IUPAC name is 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid
PubChem CID159702940
Molecular FormulaC97H110N14O24S8
Molecular Weight2112.56 g/mol
Exact Mass2110.56
IUPAC Name4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid
SMILESC.COc1c(N)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c(N)cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c(NC(=O)c4cccnc4)cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c([N+](=O)[O-])cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.O=C(O)c1cc2c([N+](=O)[O-])cccc2s1.O=C(O)c1cccnc1
InChIInChI=1S/C27H28N4O5S2.C21H23N3O6S2.C21H25N3O4S2.C12H20N2O3S.C9H5NO4S.C6H5NO2.CH4/c1-27(2,3)17-12-20(24(36-4)21(13-17)31-38(5,34)35)30-26(33)23-14-18-19(9-6-10-22(18)37-23)29-25(32)16-8-7-11-28-15-16;1-21(2,3)12-9-14(19(30-4)15(10-12)23-32(5,28)29)22-20(25)18-11-13-16(24(26)27)7-6-8-17(13)31-18;1-21(2,3)12-9-15(19(28-4)16(10-12)24-30(5,26)27)23-20(25)18-11-13-14(22)7-6-8-17(13)29-18;1-12(2,3)8-6-9(13)11(17-4)10(7-8)14-18(5,15)16;11-9(12)8-4-5-6(10(13)14)2-1-3-7(5)15-8;8-6(9)5-2-1-3-7-4-5;/h6-15,31H,1-5H3,(H,29,32)(H,30,33);6-11,23H,1-5H3,(H,22,25);6-11,24H,22H2,1-5H3,(H,23,25);6-7,14H,13H2,1-5H3;1-4H,(H,11,12);1-4H,(H,8,9);1H4
InChIKeyMXVXFJDKQPAQBU-UHFFFAOYSA-N
XLogP20.50
TPSA576.70 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.56
LogP ≤ 520.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide
CID 89068385
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 160635633
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
CID 10414278
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine
CID 69342501
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
CID 91312095
bis(7-benzamido-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide);N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]pyridine-2-carboxamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]quinoxaline-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(methylamino)-1-benzothiophene-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-methyl-1H-indole-2-carboxamide
CID 159836697
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 131984966
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid?
The IUPAC name of 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid (CID 159702940) is 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid.
What is the SMILES notation for 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid?
The canonical SMILES for 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid is C.COc1c(N)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c(N)cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c(NC(=O)c4cccnc4)cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3c([N+](=O)[O-])cccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.O=C(O)c1cc2c([N+](=O)[O-])cccc2s1.O=C(O)c1cccnc1.
What is the InChIKey of 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid?
The InChIKey is MXVXFJDKQPAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2.C21H23N3O6S2.C21H25N3O4S2.C12H20N2O3S.C9H5NO4S.C6H5NO2.CH4/c1-27(2,3)17-12-20(24(36-4)21(13-17)31-38(5,34)35)30-26(33)23-14-18-19(9-6-10-22(18)37-23)29-25(32)16-8-7-11-28-15-16;1-21(2,3)12-9-14(19(30-4)15(10-12)23-32(5,28)29)22-20(25)18-11-13-16(24(26)27)7-6-8-17(13)31-18;1-21(2,3)12-9-15(19(28-4)16(10-12)24-30(5,26)27)23-20(25)18-11-13-14(22)7-6-8-17(13)29-18;1-12(2,3)8-6-9(13)11(17-4)10(7-8)14-18(5,15)16;11-9(12)8-4-5-6(10(13)14)2-1-3-7(5)15-8;8-6(9)5-2-1-3-7-4-5;/h6-15,31H,1-5H3,(H,29,32)(H,30,33);6-11,23H,1-5H3,(H,22,25);6-11,24H,22H2,1-5H3,(H,23,25);6-7,14H,13H2,1-5H3;1-4H,(H,11,12);1-4H,(H,8,9);1H4.
What are the key properties of 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid?
4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid has a molecular weight of 2112.56 g/mol, XLogP of 20.50, 24 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 159702940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).