2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H25N5O4S — CID 59306390

IUPAC2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCN1CCOCC1)C2
InChIInChI=1S/C23H25N5O4S/c24-14-19-18-5-7-28(23(30)32-13-10-27-8-11-31-12-9-27)16-20(18)33-22(19)26-21(29)4-3-17-2-1-6-25-15-17/h1-4,6,15H,5,7-13,16H2,(H,26,29)/b4-3+
InChIKeyCINHGXGNJABCAJ-ONEGZZNKSA-N
MW467.55 g/mol
LogP2.49
Rot. Bonds6

About 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306390) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID59306390
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCN1CCOCC1)C2
InChIInChI=1S/C23H25N5O4S/c24-14-19-18-5-7-28(23(30)32-13-10-27-8-11-31-12-9-27)16-20(18)33-22(19)26-21(29)4-3-17-2-1-6-25-15-17/h1-4,6,15H,5,7-13,16H2,(H,26,29)/b4-3+
InChIKeyCINHGXGNJABCAJ-ONEGZZNKSA-N
XLogP2.49
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306390) is 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCN1CCOCC1)C2.
What is the InChIKey of 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CINHGXGNJABCAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H25N5O4S/c24-14-19-18-5-7-28(23(30)32-13-10-27-8-11-31-12-9-27)16-20(18)33-22(19)26-21(29)4-3-17-2-1-6-25-15-17/h1-4,6,15H,5,7-13,16H2,(H,26,29)/b4-3+.
What are the key properties of 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59306390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).