ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25N3O4S2 — CID 98337462

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

ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98337462) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98337462
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C26H25N3O4S2/c1-4-6-13-28-17-11-8-7-10-16(17)20(23(28)30)22-24(31)29-21(18-12-9-14-34-18)19(25(32)33-5-2)15(3)27-26(29)35-22/h7-12,14,21H,4-6,13H2,1-3H3/b22-20+/t21-/m0/s1
• InChIKey: HNFWXHUZORUFNP-MRJHHRETSA-N
• XLogP: 3.38
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98337462) is ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is HNFWXHUZORUFNP-MRJHHRETSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-4-6-13-28-17-11-8-7-10-16(17)20(23(28)30)22-24(31)29-21(18-12-9-14-34-18)19(25(32)33-5-2)15(3)27-26(29)35-22/h7-12,14,21H,4-6,13H2,1-3H3/b22-20+/t21-/m0/s1.

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

ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98337462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).