5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H26N4O4S — CID 156604501

About 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 156604501) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• PubChem CID: 156604501
• Molecular Formula: C16H26N4O4S
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.17
• IUPAC Name: 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• SMILES: CCCn1ccnc1CN1CC2CN(S(=O)(=O)CC)CC2(C(=O)O)C1
• InChI: InChI=1S/C16H26N4O4S/c1-3-6-19-7-5-17-14(19)10-18-8-13-9-20(25(23,24)4-2)12-16(13,11-18)15(21)22/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,21,22)
• InChIKey: HHLGMZBUJUHRKE-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?

The IUPAC name of 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 156604501) is 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

What is the SMILES notation for 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?

The canonical SMILES for 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCn1ccnc1CN1CC2CN(S(=O)(=O)CC)CC2(C(=O)O)C1.

What is the InChIKey of 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?

The InChIKey is HHLGMZBUJUHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-3-6-19-7-5-17-14(19)10-18-8-13-9-20(25(23,24)4-2)12-16(13,11-18)15(21)22/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,21,22).

What are the key properties of 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?

5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 370.48 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 156604501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).