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

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306305) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID	59306305
Molecular Formula	C24H25N3O5S
Molecular Weight	467.55 g/mol
Exact Mass	467.15
IUPAC Name	(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-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/c4ccccc4)c3C#N)C2)O1
InChI	InChI=1S/C24H25N3O5S/c1-24(2)31-15-17(32-24)14-30-23(29)27-11-10-18-19(12-25)22(33-20(18)13-27)26-21(28)9-8-16-6-4-3-5-7-16/h3-9,17H,10-11,13-15H2,1-2H3,(H,26,28)/b9-8+
InChIKey	NFSYBLCUWWIGTK-CMDGGOBGSA-N
XLogP	3.92
TPSA	100.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306305) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-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-phenylprop-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-phenylprop-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/c4ccccc4)c3C#N)C2)O1.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is NFSYBLCUWWIGTK-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-24(2)31-15-17(32-24)14-30-23(29)27-11-10-18-19(12-25)22(33-20(18)13-27)26-21(28)9-8-16-6-4-3-5-7-16/h3-9,17H,10-11,13-15H2,1-2H3,(H,26,28)/b9-8+.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59306305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).