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

C15H13N3O3S — CID 2403411

IUPAC2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C15H13N3O3S/c1-20-11-6-4-10(5-7-11)14-17-18-15(21-14)22-9-13(19)12-3-2-8-16-12/h2-8,16H,9H2,1H3
InChIKeyPNBSGGTUBFENCR-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.05
Rot. Bonds6

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

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2403411) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2403411
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C15H13N3O3S/c1-20-11-6-4-10(5-7-11)14-17-18-15(21-14)22-9-13(19)12-3-2-8-16-12/h2-8,16H,9H2,1H3
InChIKeyPNBSGGTUBFENCR-UHFFFAOYSA-N
XLogP3.05
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone with MolForge

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2107666
3-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 3186457
2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028451
2-(4-Methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859860
1-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2539953
2-Chloro-5-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)pyridine
CID 31047035
2-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 72204283
2-[3-(1H-indol-3-yl)propyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 72204284
N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671394
N-[(4-fluorophenyl)methyl]-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671399
2-[4-(Difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole
CID 177372191
N-[2-(2-azidoethoxy)ethyl]-4-[4-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenoxy]butanamide
CID 60182285

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 2403411) is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is COc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)o2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is PNBSGGTUBFENCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-11-6-4-10(5-7-11)14-17-18-15(21-14)22-9-13(19)12-3-2-8-16-12/h2-8,16H,9H2,1H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 315.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2403411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).