tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid

C68H72N10O12S5 — CID 159576753

IUPACtert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)s4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4sccc4C(=O)O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H28N4O4S.2C20H17N3O4S2.5H2/c1-17(2)37(34,35)20-12-10-18(11-13-20)22-16-30-26-25(31-22)21(15-29-26)24-14-19-8-6-7-9-23(19)32(24)27(33)36-28(3,4)5;1-11(2)29(26,27)13-5-3-12(4-6-13)15-10-22-19-18(23-15)14(9-21-19)16-7-8-17(28-16)20(24)25;1-11(2)29(26,27)13-5-3-12(4-6-13)16-10-22-19-17(23-16)15(9-21-19)18-14(20(24)25)7-8-28-18;;;;;/h6-17H,1-5H3,(H,29,30);2*3-11H,1-2H3,(H,21,22)(H,24,25);5*1H
InChIKeyMIMQTCXOBDUVNF-UHFFFAOYSA-N
MW1381.72 g/mol
LogP15.91
Rot. Bonds14

About tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid

tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid (PubChem CID 159576753) has the molecular formula C68H72N10O12S5 and a molecular weight of 1381.72 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid
PubChem CID159576753
Molecular FormulaC68H72N10O12S5
Molecular Weight1381.72 g/mol
Exact Mass1380.39
IUPAC Nametert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)s4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4sccc4C(=O)O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H28N4O4S.2C20H17N3O4S2.5H2/c1-17(2)37(34,35)20-12-10-18(11-13-20)22-16-30-26-25(31-22)21(15-29-26)24-14-19-8-6-7-9-23(19)32(24)27(33)36-28(3,4)5;1-11(2)29(26,27)13-5-3-12(4-6-13)15-10-22-19-18(23-15)14(9-21-19)16-7-8-17(28-16)20(24)25;1-11(2)29(26,27)13-5-3-12(4-6-13)16-10-22-19-17(23-16)15(9-21-19)18-14(20(24)25)7-8-28-18;;;;;/h6-17H,1-5H3,(H,29,30);2*3-11H,1-2H3,(H,21,22)(H,24,25);5*1H
InChIKeyMIMQTCXOBDUVNF-UHFFFAOYSA-N
XLogP15.91
TPSA332.96 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.72
LogP ≤ 515.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid
CID 56592193
N-(3-carbamoylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[3-(1-hydroxyethyl)phenyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2S)-2-hydroxy-2-phenylethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen;N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 157620308
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide;2-butylsulfinyl-4-(2-methyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 158106326
molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid
CID 158393543
pentakis(carbon dioxide);N,N-dipyridin-2-yl-2-[9-(3-thiophen-2-ylthieno[3,2-b]thiophen-5-yl)pyrido[3,4-b]indol-3-yl]pyridin-4-amine;4-methyl-2-pyridin-2-ylpyridine;3-(4-propan-2-yl-2-pyridinyl)-9-(5-thiophen-2-ylthiophen-2-yl)pyrido[3,4-b]indole;tetrakis(2-pyridin-2-ylpyridine-4-carboxylic acid);1-pyridin-2-yl-9-(2-thiophen-2-ylthieno[3,2-b]thiophen-5-yl)pyrido[3,4-b]indole;pentakis(ruthenium(2+));3-(4-thiophen-2-yl-2-pyridinyl)-9H-pyrido[3,4-b]indole;9-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-3-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]pyrido[3,4-b]indole;decaisothiocyanate
CID 159299271
N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
CID 159329560
7-(6-methoxy-2-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;molecular hydrogen;2-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-pyridinyl]propan-2-ol;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid
CID 159334884
N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]thiophene-2-sulfonamide;methane;methyl 3-aminobenzoate;methyl 3-(thiophen-2-ylsulfonylamino)benzoate;pyridine-2,3-diamine;thiophene-2-sulfonyl chloride;3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 159504470
4-[(cyclopentylamino)methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
CID 159756433
bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 159829768
5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159987607
5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159987610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid?
The IUPAC name of tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid (CID 159576753) is tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)s4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4sccc4C(=O)O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid?
The InChIKey is MIMQTCXOBDUVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S.2C20H17N3O4S2.5H2/c1-17(2)37(34,35)20-12-10-18(11-13-20)22-16-30-26-25(31-22)21(15-29-26)24-14-19-8-6-7-9-23(19)32(24)27(33)36-28(3,4)5;1-11(2)29(26,27)13-5-3-12(4-6-13)15-10-22-19-18(23-15)14(9-21-19)16-7-8-17(28-16)20(24)25;1-11(2)29(26,27)13-5-3-12(4-6-13)16-10-22-19-17(23-16)15(9-21-19)18-14(20(24)25)7-8-28-18;;;;;/h6-17H,1-5H3,(H,29,30);2*3-11H,1-2H3,(H,21,22)(H,24,25);5*1H.
What are the key properties of tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid?
tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid has a molecular weight of 1381.72 g/mol, XLogP of 15.91, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate;molecular hydrogen;2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carboxylic acid;5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159576753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).