1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C18H17N3O3S — CID 4662768

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)o2)c1C
InChIInChI=1S/C18H17N3O3S/c1-10-15(12(3)22)11(2)19-16(10)14(23)9-25-18-21-20-17(24-18)13-7-5-4-6-8-13/h4-8,19H,9H2,1-3H3
InChIKeyGCMOSKOIPKJOJL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.86
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 4662768) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID4662768
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)o2)c1C
InChIInChI=1S/C18H17N3O3S/c1-10-15(12(3)22)11(2)19-16(10)14(23)9-25-18-21-20-17(24-18)13-7-5-4-6-8-13/h4-8,19H,9H2,1-3H3
InChIKeyGCMOSKOIPKJOJL-UHFFFAOYSA-N
XLogP3.86
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 4662768) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)o2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is GCMOSKOIPKJOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-15(12(3)22)11(2)19-16(10)14(23)9-25-18-21-20-17(24-18)13-7-5-4-6-8-13/h4-8,19H,9H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 355.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 4662768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).