methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate

C21H21NO5S — CID 68922961

IUPACmethyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncc(-c3ccccc3)cc2c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C21H21NO5S/c1-21(2,3)27-16(23)12-26-17-15-10-14(13-8-6-5-7-9-13)11-22-19(15)28-18(17)20(24)25-4/h5-11H,12H2,1-4H3
InChIKeyTYGZYHGRHNGTDS-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.47
Rot. Bonds5

About methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate

methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 68922961) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID68922961
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namemethyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncc(-c3ccccc3)cc2c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C21H21NO5S/c1-21(2,3)27-16(23)12-26-17-15-10-14(13-8-6-5-7-9-13)11-22-19(15)28-18(17)20(24)25-4/h5-11H,12H2,1-4H3
InChIKeyTYGZYHGRHNGTDS-UHFFFAOYSA-N
XLogP4.47
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 68922961) is methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2ncc(-c3ccccc3)cc2c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is TYGZYHGRHNGTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-21(2,3)27-16(23)12-26-17-15-10-14(13-8-6-5-7-9-13)11-22-19(15)28-18(17)20(24)25-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 68922961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).