2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate

C21H25NO6S — CID 5206051

About 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate (PubChem CID 5206051) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
• PubChem CID: 5206051
• Molecular Formula: C21H25NO6S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.14
• IUPAC Name: 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc(C)o2)sc(C(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C21H25NO6S/c1-7-26-19(24)16-13(3)17(20(25)28-21(4,5)6)29-18(16)22-15(23)11-10-14-9-8-12(2)27-14/h8-11H,7H2,1-6H3,(H,22,23)
• InChIKey: ODCGTHCDWCUQNZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.74
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 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate (CID 5206051) is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(C)o2)sc(C(=O)OC(C)(C)C)c1C.

What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

The InChIKey is ODCGTHCDWCUQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-7-26-19(24)16-13(3)17(20(25)28-21(4,5)6)29-18(16)22-15(23)11-10-14-9-8-12(2)27-14/h8-11H,7H2,1-6H3,(H,22,23).

What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 5206051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).