1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C20H18N4O3S — CID 112783745

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 112783745) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 112783745
• Molecular Formula: C20H18N4O3S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.11
• IUPAC Name: 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(-c3ccncc3)o2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C20H18N4O3S/c1-13-10-17(14(2)24(13)11-16-4-3-9-26-16)18(25)12-28-20-23-22-19(27-20)15-5-7-21-8-6-15/h3-10H,11-12H2,1-2H3
• InChIKey: QXMPPPCOIIRBSO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 86.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 112783745) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccncc3)o2)c(C)n1Cc1ccco1.

What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

The InChIKey is QXMPPPCOIIRBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-10-17(14(2)24(13)11-16-4-3-9-26-16)18(25)12-28-20-23-22-19(27-20)15-5-7-21-8-6-15/h3-10H,11-12H2,1-2H3.

What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 394.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 112783745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).