ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate

C22H26N4O4S — CID 57297927

IUPACethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate
SMILES[2H]c1cc(Cc2nccc3nc(C)n(C)c23)ccc1S(=O)(=O)N(CC=C)CC(=O)OCC
InChIInChI=1S/C22H26N4O4S/c1-5-13-26(15-21(27)30-6-2)31(28,29)18-9-7-17(8-10-18)14-20-22-19(11-12-23-20)24-16(3)25(22)4/h5,7-12H,1,6,13-15H2,2-4H3/i9D
InChIKeyYWIWWEYUZCWOMF-QOWOAITPSA-N
MW443.55 g/mol
LogP2.61
Rot. Bonds9

About ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate

ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate (PubChem CID 57297927) has the molecular formula C22H26N4O4S and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate
PubChem CID57297927
Molecular FormulaC22H26N4O4S
Molecular Weight443.55 g/mol
Exact Mass443.17
IUPAC Nameethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate
SMILES[2H]c1cc(Cc2nccc3nc(C)n(C)c23)ccc1S(=O)(=O)N(CC=C)CC(=O)OCC
InChIInChI=1S/C22H26N4O4S/c1-5-13-26(15-21(27)30-6-2)31(28,29)18-9-7-17(8-10-18)14-20-22-19(11-12-23-20)24-16(3)25(22)4/h5,7-12H,1,6,13-15H2,2-4H3/i9D
InChIKeyYWIWWEYUZCWOMF-QOWOAITPSA-N
XLogP2.61
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate (CID 57297927) is ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate is [2H]c1cc(Cc2nccc3nc(C)n(C)c23)ccc1S(=O)(=O)N(CC=C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate?
The InChIKey is YWIWWEYUZCWOMF-QOWOAITPSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-5-13-26(15-21(27)30-6-2)31(28,29)18-9-7-17(8-10-18)14-20-22-19(11-12-23-20)24-16(3)25(22)4/h5,7-12H,1,6,13-15H2,2-4H3/i9D.
What are the key properties of ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate has a molecular weight of 443.55 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-deuterio-4-[(2,3-dimethylimidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 57297927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).