1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one

C14H16N2O2S — CID 80582021

IUPAC1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc(C#CCCO)s2)c1=O
InChIInChI=1S/C14H16N2O2S/c1-2-15-8-9-16(14(15)18)11-13-7-6-12(19-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3
InChIKeyIOBVEQHBDNKSME-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.51
Rot. Bonds4

About 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one

1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one (PubChem CID 80582021) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one
PubChem CID80582021
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc(C#CCCO)s2)c1=O
InChIInChI=1S/C14H16N2O2S/c1-2-15-8-9-16(14(15)18)11-13-7-6-12(19-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3
InChIKeyIOBVEQHBDNKSME-UHFFFAOYSA-N
XLogP1.51
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62929090
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one
CID 63172786
4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 104968455
1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512539
1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
CID 63003632
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62928401
2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82858584
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 112663907
4-[5-[[methyl(2-phenylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 65488783
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
CID 62962135
1-[(5-ethylthiophen-2-yl)methyl]-3-propylimidazol-2-one
CID 116624713
4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-2-yl]but-3-yn-1-ol
CID 107394523

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one (CID 80582021) is 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one is CCn1ccn(Cc2ccc(C#CCCO)s2)c1=O.
What is the InChIKey of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one?
The InChIKey is IOBVEQHBDNKSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-15-8-9-16(14(15)18)11-13-7-6-12(19-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3.
What are the key properties of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one?
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one has a molecular weight of 276.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one is sourced from PubChem (CID 80582021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).