sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide

C39H41N6NaO6S3 — CID 157277770

IUPACsodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide
SMILESCC(=O)c1nc(-c2c[nH]c3ncc(CC(C)C)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(CC(C)C)cc23)cs1.[Na+].[OH-]
InChIInChI=1S/C23H23N3O4S2.C16H17N3OS.Na.H2O/c1-4-30-23(27)22-25-20(14-31-22)19-13-26(32(28,29)17-8-6-5-7-9-17)21-18(19)11-16(12-24-21)10-15(2)3;1-9(2)4-11-5-12-13(7-18-15(12)17-6-11)14-8-21-16(19-14)10(3)20;;/h5-9,11-15H,4,10H2,1-3H3;5-9H,4H2,1-3H3,(H,17,18);;1H2/q;;+1;/p-1
InChIKeyAZHOMDZWJJMEEF-UHFFFAOYSA-M
MW808.98 g/mol
LogP5.69
Rot. Bonds11

About sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide

sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide (PubChem CID 157277770) has the molecular formula C39H41N6NaO6S3 and a molecular weight of 808.98 g/mol. Its IUPAC name is sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide
PubChem CID157277770
Molecular FormulaC39H41N6NaO6S3
Molecular Weight808.98 g/mol
Exact Mass808.21
IUPAC Namesodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide
SMILESCC(=O)c1nc(-c2c[nH]c3ncc(CC(C)C)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(CC(C)C)cc23)cs1.[Na+].[OH-]
InChIInChI=1S/C23H23N3O4S2.C16H17N3OS.Na.H2O/c1-4-30-23(27)22-25-20(14-31-22)19-13-26(32(28,29)17-8-6-5-7-9-17)21-18(19)11-16(12-24-21)10-15(2)3;1-9(2)4-11-5-12-13(7-18-15(12)17-6-11)14-8-21-16(19-14)10(3)20;;/h5-9,11-15H,4,10H2,1-3H3;5-9H,4H2,1-3H3,(H,17,18);;1H2/q;;+1;/p-1
InChIKeyAZHOMDZWJJMEEF-UHFFFAOYSA-M
XLogP5.69
TPSA179.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide with MolForge

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Related Compounds

ethyl 4-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-2-carboxylate
CID 168198705
morpholin-4-yl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
CID 11589201
2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11605456
ethyl 5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
CID 11610245
ethyl 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
CID 11617216
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylic acid
CID 24992111
[4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 24992113
[4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 24992434
4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
CID 24992765
[4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 24992768
[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 24993092
4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
CID 24993093

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide?
The IUPAC name of sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide (CID 157277770) is sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide.
What is the SMILES notation for sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide?
The canonical SMILES for sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide is CC(=O)c1nc(-c2c[nH]c3ncc(CC(C)C)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(CC(C)C)cc23)cs1.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide?
The InChIKey is AZHOMDZWJJMEEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N3O4S2.C16H17N3OS.Na.H2O/c1-4-30-23(27)22-25-20(14-31-22)19-13-26(32(28,29)17-8-6-5-7-9-17)21-18(19)11-16(12-24-21)10-15(2)3;1-9(2)4-11-5-12-13(7-18-15(12)17-6-11)14-8-21-16(19-14)10(3)20;;/h5-9,11-15H,4,10H2,1-3H3;5-9H,4H2,1-3H3,(H,17,18);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide?
sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide has a molecular weight of 808.98 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;1-[4-[5-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]ethanone;hydroxide is sourced from PubChem (CID 157277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).