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

C21H20N4O5S — CID 59306352

IUPAC(3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C21H20N4O5S/c1-29-19(27)7-10-30-21(28)25-9-6-15-16(11-22)20(31-17(15)13-25)24-18(26)5-4-14-3-2-8-23-12-14/h2-5,8,12H,6-7,9-10,13H2,1H3,(H,24,26)/b5-4+
InChIKeyBVKRHZXUWXWJIQ-SNAWJCMRSA-N
MW440.48 g/mol
LogP2.72
Rot. Bonds6

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

(3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306352) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl) 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 Name(3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID59306352
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C21H20N4O5S/c1-29-19(27)7-10-30-21(28)25-9-6-15-16(11-22)20(31-17(15)13-25)24-18(26)5-4-14-3-2-8-23-12-14/h2-5,8,12H,6-7,9-10,13H2,1H3,(H,24,26)/b5-4+
InChIKeyBVKRHZXUWXWJIQ-SNAWJCMRSA-N
XLogP2.72
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl) 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 (3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306352) is (3-methoxy-3-oxopropyl) 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 (3-methoxy-3-oxopropyl) 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 (3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of (3-methoxy-3-oxopropyl) 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 BVKRHZXUWXWJIQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-29-19(27)7-10-30-21(28)25-9-6-15-16(11-22)20(31-17(15)13-25)24-18(26)5-4-14-3-2-8-23-12-14/h2-5,8,12H,6-7,9-10,13H2,1H3,(H,24,26)/b5-4+.
What are the key properties of (3-methoxy-3-oxopropyl) 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
(3-methoxy-3-oxopropyl) 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 440.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl) 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 59306352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).