pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H18N4O4S — CID 58989751

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

pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 58989751) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 58989751
• Molecular Formula: C22H18N4O4S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.10
• IUPAC Name: pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCN(C(=O)OCc1ccncc1)C2
• InChI: InChI=1S/C22H18N4O4S/c23-12-18-17-7-10-26(22(28)30-14-15-5-8-24-9-6-15)13-19(17)31-21(18)25-20(27)4-3-16-2-1-11-29-16/h1-6,8-9,11H,7,10,13-14H2,(H,25,27)/b4-3+
• InChIKey: XVVUGUNLOYMEEM-ONEGZZNKSA-N
• XLogP: 3.95
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 58989751) is pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCN(C(=O)OCc1ccncc1)C2.

What is the InChIKey of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is XVVUGUNLOYMEEM-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H18N4O4S/c23-12-18-17-7-10-26(22(28)30-14-15-5-8-24-9-6-15)13-19(17)31-21(18)25-20(27)4-3-16-2-1-11-29-16/h1-6,8-9,11H,7,10,13-14H2,(H,25,27)/b4-3+.

What are the key properties of pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 434.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 58989751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).