tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate

C23H32ClN3O6S2Si — CID 58054494

IUPACtert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate
SMILESCOc1cccc2c1c(N(COCC[Si](C)(C)C)S(=O)(=O)c1ccc(Cl)s1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C23H32ClN3O6S2Si/c1-23(2,3)33-22(28)27-16-9-8-10-17(31-4)20(16)21(25-27)26(15-32-13-14-36(5,6)7)35(29,30)19-12-11-18(24)34-19/h8-12H,13-15H2,1-7H3
InChIKeyLEUKUHMRKQVARJ-UHFFFAOYSA-N
MW574.20 g/mol
LogP6.05
Rot. Bonds9

About tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate

tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate (PubChem CID 58054494) has the molecular formula C23H32ClN3O6S2Si and a molecular weight of 574.20 g/mol. Its IUPAC name is tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate
PubChem CID58054494
Molecular FormulaC23H32ClN3O6S2Si
Molecular Weight574.20 g/mol
Exact Mass573.12
IUPAC Nametert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate
SMILESCOc1cccc2c1c(N(COCC[Si](C)(C)C)S(=O)(=O)c1ccc(Cl)s1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C23H32ClN3O6S2Si/c1-23(2,3)33-22(28)27-16-9-8-10-17(31-4)20(16)21(25-27)26(15-32-13-14-36(5,6)7)35(29,30)19-12-11-18(24)34-19/h8-12H,13-15H2,1-7H3
InChIKeyLEUKUHMRKQVARJ-UHFFFAOYSA-N
XLogP6.05
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.20
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
CID 58054539
3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzamide
CID 58054547
1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
CID 162254548
5-chloro-N-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methoxy-1H-indazol-3-yl)thiophene-2-sulfonamide
CID 58054454
1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
CID 58054484
tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate
CID 159534403
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-3-oxopentanamide
CID 58054538
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
CID 155410842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate (CID 58054494) is tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate is COc1cccc2c1c(N(COCC[Si](C)(C)C)S(=O)(=O)c1ccc(Cl)s1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate?
The InChIKey is LEUKUHMRKQVARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O6S2Si/c1-23(2,3)33-22(28)27-16-9-8-10-17(31-4)20(16)21(25-27)26(15-32-13-14-36(5,6)7)35(29,30)19-12-11-18(24)34-19/h8-12H,13-15H2,1-7H3.
What are the key properties of tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate?
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate has a molecular weight of 574.20 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonyl-(2-trimethylsilylethoxymethyl)amino]-4-methoxyindazole-1-carboxylate is sourced from PubChem (CID 58054494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).