ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H21N3O4S2 — CID 3488140

About ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3488140) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3488140
• Molecular Formula: C25H21N3O4S2
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.10
• IUPAC Name: ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCN1C(=O)C(=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C25H21N3O4S2/c1-4-12-27-16-10-7-6-9-15(16)19(22(27)29)21-23(30)28-20(17-11-8-13-33-17)18(24(31)32-5-2)14(3)26-25(28)34-21/h4,6-11,13,20H,1,5,12H2,2-3H3
• InChIKey: FATPEDPTWKMGDI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3488140) is ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCN1C(=O)C(=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FATPEDPTWKMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-4-12-27-16-10-7-6-9-15(16)19(22(27)29)21-23(30)28-20(17-11-8-13-33-17)18(24(31)32-5-2)14(3)26-25(28)34-21/h4,6-11,13,20H,1,5,12H2,2-3H3.

What are the key properties of ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3488140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).