ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate

C17H22N2O4S — CID 22605733

IUPACethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(C)c2sc(CN3CCOCC3)c(C)c2c1=O
InChIInChI=1S/C17H22N2O4S/c1-4-23-17(21)12-9-18(3)16-14(15(12)20)11(2)13(24-16)10-19-5-7-22-8-6-19/h9H,4-8,10H2,1-3H3
InChIKeyXLQBBJJWGHGBNO-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.92
Rot. Bonds4

About ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 22605733) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID22605733
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(C)c2sc(CN3CCOCC3)c(C)c2c1=O
InChIInChI=1S/C17H22N2O4S/c1-4-23-17(21)12-9-18(3)16-14(15(12)20)11(2)13(24-16)10-19-5-7-22-8-6-19/h9H,4-8,10H2,1-3H3
InChIKeyXLQBBJJWGHGBNO-UHFFFAOYSA-N
XLogP1.92
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate (CID 22605733) is ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(C)c2sc(CN3CCOCC3)c(C)c2c1=O.
What is the InChIKey of ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is XLQBBJJWGHGBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-4-23-17(21)12-9-18(3)16-14(15(12)20)11(2)13(24-16)10-19-5-7-22-8-6-19/h9H,4-8,10H2,1-3H3.
What are the key properties of ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 22605733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).