ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H22N4O4S — CID 2816594

IUPACethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1
InChIInChI=1S/C17H22N4O4S/c1-2-25-17(23)21-4-3-12-13(9-18)16(26-14(12)10-21)19-15(22)11-20-5-7-24-8-6-20/h2-8,10-11H2,1H3,(H,19,22)
InChIKeySJGPTRDNBRAKDG-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.41
Rot. Bonds4

About ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 2816594) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID2816594
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1
InChIInChI=1S/C17H22N4O4S/c1-2-25-17(23)21-4-3-12-13(9-18)16(26-14(12)10-21)19-15(22)11-20-5-7-24-8-6-20/h2-8,10-11H2,1H3,(H,19,22)
InChIKeySJGPTRDNBRAKDG-UHFFFAOYSA-N
XLogP1.41
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 2816594) is ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is SJGPTRDNBRAKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-25-17(23)21-4-3-12-13(9-18)16(26-14(12)10-21)19-15(22)11-20-5-7-24-8-6-20/h2-8,10-11H2,1H3,(H,19,22).
What are the key properties of ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[(2-morpholin-4-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 2816594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).