ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate

C23H22N4O4S2 — CID 46691556

About ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 46691556) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 46691556
• Molecular Formula: C23H22N4O4S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.11
• IUPAC Name: ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)n1
• InChI: InChI=1S/C23H22N4O4S2/c1-3-31-19(29)10-16-11-33-23(25-16)26-18(28)8-9-27-13-24-21-20(22(27)30)17(12-32-21)15-6-4-14(2)5-7-15/h4-7,11-13H,3,8-10H2,1-2H3,(H,25,26,28)
• InChIKey: OVGFIHKGPZXJHH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate (CID 46691556) is ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)n1.

What is the InChIKey of ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is OVGFIHKGPZXJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-3-31-19(29)10-16-11-33-23(25-16)26-18(28)8-9-27-13-24-21-20(22(27)30)17(12-32-21)15-6-4-14(2)5-7-15/h4-7,11-13H,3,8-10H2,1-2H3,(H,25,26,28).

What are the key properties of ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 482.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46691556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).