1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

C20H22N2O4S2 — CID 9267725

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (PubChem CID 9267725) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
• PubChem CID: 9267725
• Molecular Formula: C20H22N2O4S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.10
• IUPAC Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
• SMILES: CCS(=O)(=O)c1ccc2oc(SCC(=O)c3cc(C)n(C4CC4)c3C)nc2c1
• InChI: InChI=1S/C20H22N2O4S2/c1-4-28(24,25)15-7-8-19-17(10-15)21-20(26-19)27-11-18(23)16-9-12(2)22(13(16)3)14-5-6-14/h7-10,14H,4-6,11H2,1-3H3
• InChIKey: ZSMAYLDMLANFAN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 82.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (CID 9267725) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is CCS(=O)(=O)c1ccc2oc(SCC(=O)c3cc(C)n(C4CC4)c3C)nc2c1.

What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

The InChIKey is ZSMAYLDMLANFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-4-28(24,25)15-7-8-19-17(10-15)21-20(26-19)27-11-18(23)16-9-12(2)22(13(16)3)14-5-6-14/h7-10,14H,4-6,11H2,1-3H3.

What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 9267725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).