(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H24N4O5S — CID 59306418

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306418) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59306418
• Molecular Formula: C23H24N4O5S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.15
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC1(C)OCC(COC(=O)N2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)O1
• InChI: InChI=1S/C23H24N4O5S/c1-23(2)31-14-16(32-23)13-30-22(29)27-9-7-17-18(10-24)21(33-19(17)12-27)26-20(28)6-5-15-4-3-8-25-11-15/h3-6,8,11,16H,7,9,12-14H2,1-2H3,(H,26,28)/b6-5+
• InChIKey: MYFXAQRNZXMEFA-AATRIKPKSA-N
• XLogP: 3.31
• TPSA: 113.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306418) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC1(C)OCC(COC(=O)N2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)O1.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 MYFXAQRNZXMEFA-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-23(2)31-14-16(32-23)13-30-22(29)27-9-7-17-18(10-24)21(33-19(17)12-27)26-20(28)6-5-15-4-3-8-25-11-15/h3-6,8,11,16H,7,9,12-14H2,1-2H3,(H,26,28)/b6-5+.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 468.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 59306418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).