[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C19H19N3O5S — CID 7632962

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7632962) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
• PubChem CID: 7632962
• Molecular Formula: C19H19N3O5S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.10
• IUPAC Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
• SMILES: Cc1cc(C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c(C)n1Cc1cccs1
• InChI: InChI=1S/C19H19N3O5S/c1-12-8-15(13(2)22(12)9-14-4-3-7-28-14)16(23)11-27-18(25)10-21-6-5-17(24)20-19(21)26/h3-8H,9-11H2,1-2H3,(H,20,24,26)
• InChIKey: JVVSSJZYPQWPTK-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?

The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 7632962) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?

The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is Cc1cc(C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c(C)n1Cc1cccs1.

What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?

The InChIKey is JVVSSJZYPQWPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-8-15(13(2)22(12)9-14-4-3-7-28-14)16(23)11-27-18(25)10-21-6-5-17(24)20-19(21)26/h3-8H,9-11H2,1-2H3,(H,20,24,26).

What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 401.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7632962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).