1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C17H17N3O2S2 — CID 2128705

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C
InChIInChI=1S/C17H17N3O2S2/c1-4-7-20-11(2)9-13(12(20)3)14(21)10-24-17-19-18-16(22-17)15-6-5-8-23-15/h4-6,8-9H,1,7,10H2,2-3H3
InChIKeyBCCNXHWWWRAVKX-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.38
Rot. Bonds7

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2128705) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID2128705
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C
InChIInChI=1S/C17H17N3O2S2/c1-4-7-20-11(2)9-13(12(20)3)14(21)10-24-17-19-18-16(22-17)15-6-5-8-23-15/h4-6,8-9H,1,7,10H2,2-3H3
InChIKeyBCCNXHWWWRAVKX-UHFFFAOYSA-N
XLogP4.38
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 2128705) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is BCCNXHWWWRAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-4-7-20-11(2)9-13(12(20)3)14(21)10-24-17-19-18-16(22-17)15-6-5-8-23-15/h4-6,8-9H,1,7,10H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 359.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2128705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).