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

C20H20N4O4S — CID 59306316

IUPAC2-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C20H20N4O4S/c1-27-9-10-28-20(26)24-8-6-15-16(11-21)19(29-17(15)13-24)23-18(25)5-4-14-3-2-7-22-12-14/h2-5,7,12H,6,8-10,13H2,1H3,(H,23,25)/b5-4+
InChIKeyTXFPNADQYGJPDN-SNAWJCMRSA-N
MW412.47 g/mol
LogP2.81
Rot. Bonds6

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

2-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306316) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-methoxyethyl 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-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID59306316
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C20H20N4O4S/c1-27-9-10-28-20(26)24-8-6-15-16(11-21)19(29-17(15)13-24)23-18(25)5-4-14-3-2-7-22-12-14/h2-5,7,12H,6,8-10,13H2,1H3,(H,23,25)/b5-4+
InChIKeyTXFPNADQYGJPDN-SNAWJCMRSA-N
XLogP2.81
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 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-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306316) is 2-methoxyethyl 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-methoxyethyl 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-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of 2-methoxyethyl 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 TXFPNADQYGJPDN-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-27-9-10-28-20(26)24-8-6-15-16(11-21)19(29-17(15)13-24)23-18(25)5-4-14-3-2-7-22-12-14/h2-5,7,12H,6,8-10,13H2,1H3,(H,23,25)/b5-4+.
What are the key properties of 2-methoxyethyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-methoxyethyl 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 412.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 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 59306316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).