diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C22H26N2O6S — CID 57401302

IUPACdiethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2OC)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C22H26N2O6S/c1-4-29-21(26)19-15-10-11-24(22(27)30-5-2)13-17(15)31-20(19)23-18(25)12-14-8-6-7-9-16(14)28-3/h6-9H,4-5,10-13H2,1-3H3,(H,23,25)
InChIKeyHHWPLEARPZXZQK-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.63
Rot. Bonds7

About diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 57401302) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID57401302
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namediethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2OC)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C22H26N2O6S/c1-4-29-21(26)19-15-10-11-24(22(27)30-5-2)13-17(15)31-20(19)23-18(25)12-14-8-6-7-9-16(14)28-3/h6-9H,4-5,10-13H2,1-3H3,(H,23,25)
InChIKeyHHWPLEARPZXZQK-UHFFFAOYSA-N
XLogP3.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 57401302) is diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)Cc2ccccc2OC)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is HHWPLEARPZXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-29-21(26)19-15-10-11-24(22(27)30-5-2)13-17(15)31-20(19)23-18(25)12-14-8-6-7-9-16(14)28-3/h6-9H,4-5,10-13H2,1-3H3,(H,23,25).
What are the key properties of diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 57401302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).