6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C19H22N2O5S2 — CID 17272879

About 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 17272879) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 17272879
• Molecular Formula: C19H22N2O5S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.10
• IUPAC Name: 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cccs1
• InChI: InChI=1S/C19H22N2O5S2/c1-4-5-8-26-19(24)13-12(11-7-6-9-27-11)14(18(23)25-3)17-21(15(13)20)16(22)10(2)28-17/h6-7,9-10,12H,4-5,8,20H2,1-3H3
• InChIKey: SBAFMVQBAILXHM-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 17272879) is 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cccs1.

What is the InChIKey of 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is SBAFMVQBAILXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-4-5-8-26-19(24)13-12(11-7-6-9-27-11)14(18(23)25-3)17-21(15(13)20)16(22)10(2)28-17/h6-7,9-10,12H,4-5,8,20H2,1-3H3.

What are the key properties of 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-butyl 8-O-methyl 5-amino-2-methyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 17272879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).