5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid

C13H14N2O4S — CID 79940719

About 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid

5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 79940719) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
• PubChem CID: 79940719
• Molecular Formula: C13H14N2O4S
• Molecular Weight: 294.33 g/mol
• Exact Mass: 294.07
• IUPAC Name: 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CN2CC(=O)N3CCCC3C2=O)s1
• InChI: InChI=1S/C13H14N2O4S/c16-11-7-14(12(17)9-2-1-5-15(9)11)6-8-3-4-10(20-8)13(18)19/h3-4,9H,1-2,5-7H2,(H,18,19)
• InChIKey: KFGQZEQVIOHFNU-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.33
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid (CID 79940719) is 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CC(=O)N3CCCC3C2=O)s1.

What is the InChIKey of 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?

The InChIKey is KFGQZEQVIOHFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11-7-14(12(17)9-2-1-5-15(9)11)6-8-3-4-10(20-8)13(18)19/h3-4,9H,1-2,5-7H2,(H,18,19).

What are the key properties of 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?

5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79940719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).