(2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H29N3O6S — CID 89140886

About (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 89140886) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 89140886
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C=C1OCC(COC(=O)N2CCc3c(sc(NC(=O)CC(C)c4cccc(OCC)c4)c3C#N)C2)O1
• InChI: InChI=1S/C26H29N3O6S/c1-4-32-19-7-5-6-18(11-19)16(2)10-24(30)28-25-22(12-27)21-8-9-29(13-23(21)36-25)26(31)34-15-20-14-33-17(3)35-20/h5-7,11,16,20H,3-4,8-10,13-15H2,1-2H3,(H,28,30)
• InChIKey: RDHDJCDOECREKC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 89140886) is (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=C1OCC(COC(=O)N2CCc3c(sc(NC(=O)CC(C)c4cccc(OCC)c4)c3C#N)C2)O1.

What is the InChIKey of (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is RDHDJCDOECREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-4-32-19-7-5-6-18(11-19)16(2)10-24(30)28-25-22(12-27)21-8-9-29(13-23(21)36-25)26(31)34-15-20-14-33-17(3)35-20/h5-7,11,16,20H,3-4,8-10,13-15H2,1-2H3,(H,28,30).

What are the key properties of (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

(2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylidene-1,3-dioxolan-4-yl)methyl 3-cyano-2-[3-(3-ethoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 89140886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).