(E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide

C21H22N4O4S — CID 59306300

IUPAC(E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCOCCOCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C21H22N4O4S/c1-28-9-10-29-14-20(27)25-8-6-16-17(11-22)21(30-18(16)13-25)24-19(26)5-4-15-3-2-7-23-12-15/h2-5,7,12H,6,8-10,13-14H2,1H3,(H,24,26)/b5-4+
InChIKeyKMJURSGFPNXVIL-SNAWJCMRSA-N
MW426.50 g/mol
LogP2.21
Rot. Bonds8

About (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 59306300) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID59306300
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCOCCOCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C21H22N4O4S/c1-28-9-10-29-14-20(27)25-8-6-16-17(11-22)21(30-18(16)13-25)24-19(26)5-4-15-3-2-7-23-12-15/h2-5,7,12H,6,8-10,13-14H2,1H3,(H,24,26)/b5-4+
InChIKeyKMJURSGFPNXVIL-SNAWJCMRSA-N
XLogP2.21
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.21
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 (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide (CID 59306300) is (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide is COCCOCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is KMJURSGFPNXVIL-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-28-9-10-29-14-20(27)25-8-6-16-17(11-22)21(30-18(16)13-25)24-19(26)5-4-15-3-2-7-23-12-15/h2-5,7,12H,6,8-10,13-14H2,1H3,(H,24,26)/b5-4+.
What are the key properties of (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 426.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 59306300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).