2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate

C23H29N4O5S- — CID 175457198

IUPAC2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate
SMILESCCOc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC(C)(CC)CS(=O)[O-])cnc32)c1
InChIInChI=1S/C23H30N4O5S/c1-6-23(5,14-33(30)31)25-21(28)16-11-19-20(24-13-16)27(22(29)26(19)15(3)4)17-9-8-10-18(12-17)32-7-2/h8-13,15H,6-7,14H2,1-5H3,(H,25,28)(H,30,31)/p-1
InChIKeyRSYFHYWSTZOHGV-UHFFFAOYSA-M
MW473.58 g/mol
LogP2.94
Rot. Bonds9

About 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate

2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate (PubChem CID 175457198) has the molecular formula C23H29N4O5S- and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate.

Molecular Properties

Compound Name2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate
PubChem CID175457198
Molecular FormulaC23H29N4O5S-
Molecular Weight473.58 g/mol
Exact Mass473.19
IUPAC Name2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate
SMILESCCOc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC(C)(CC)CS(=O)[O-])cnc32)c1
InChIInChI=1S/C23H30N4O5S/c1-6-23(5,14-33(30)31)25-21(28)16-11-19-20(24-13-16)27(22(29)26(19)15(3)4)17-9-8-10-18(12-17)32-7-2/h8-13,15H,6-7,14H2,1-5H3,(H,25,28)(H,30,31)/p-1
InChIKeyRSYFHYWSTZOHGV-UHFFFAOYSA-M
XLogP2.94
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 165060744
methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
CID 163241902
methyl 5-amino-1-(3-ethoxyphenyl)-2-ethylimidazole-4-carboxylate
CID 103545034
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
3-ethoxy-N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484140
N-[3-(aminomethyl)pentan-3-yl]-3-ethoxybenzamide
CID 119571027
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
5-bromo-N-(3-ethoxyphenyl)pyridine-3-carboxamide
CID 61061483
11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956436
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
3-ethoxy-N-(2-propan-2-ylphenyl)benzamide
CID 799138

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate?
The IUPAC name of 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate (CID 175457198) is 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate.
What is the SMILES notation for 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate?
The canonical SMILES for 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate is CCOc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC(C)(CC)CS(=O)[O-])cnc32)c1.
What is the InChIKey of 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate?
The InChIKey is RSYFHYWSTZOHGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O5S/c1-6-23(5,14-33(30)31)25-21(28)16-11-19-20(24-13-16)27(22(29)26(19)15(3)4)17-9-8-10-18(12-17)32-7-2/h8-13,15H,6-7,14H2,1-5H3,(H,25,28)(H,30,31)/p-1.
What are the key properties of 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate?
2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate has a molecular weight of 473.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxyphenyl)-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carbonyl]amino]-2-methylbutane-1-sulfinate is sourced from PubChem (CID 175457198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).