ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C22H27FN2O4S — CID 24981029

IUPACethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H27FN2O4S/c1-6-28-20(27)17-13-11-21(2,3)25-22(4,5)18(13)30-19(17)24-16(26)12-29-15-10-8-7-9-14(15)23/h7-10,25H,6,11-12H2,1-5H3,(H,24,26)
InChIKeyXQLGYPKQVXSJTO-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.24
Rot. Bonds6

About ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 24981029) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID24981029
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Nameethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H27FN2O4S/c1-6-28-20(27)17-13-11-21(2,3)25-22(4,5)18(13)30-19(17)24-16(26)12-29-15-10-8-7-9-14(15)23/h7-10,25H,6,11-12H2,1-5H3,(H,24,26)
InChIKeyXQLGYPKQVXSJTO-UHFFFAOYSA-N
XLogP4.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 24981029) is ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is XQLGYPKQVXSJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-6-28-20(27)17-13-11-21(2,3)25-22(4,5)18(13)30-19(17)24-16(26)12-29-15-10-8-7-9-14(15)23/h7-10,25H,6,11-12H2,1-5H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 24981029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).