1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone

C14H23NO2S — CID 65417516

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCCn1c(C)cc(C(=O)CSC(C)CCO)c1C
InChIInChI=1S/C14H23NO2S/c1-5-15-10(2)8-13(12(15)4)14(17)9-18-11(3)6-7-16/h8,11,16H,5-7,9H2,1-4H3
InChIKeyRIUWMCWOZFTMMZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.81
Rot. Bonds7

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone (PubChem CID 65417516) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
PubChem CID65417516
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCCn1c(C)cc(C(=O)CSC(C)CCO)c1C
InChIInChI=1S/C14H23NO2S/c1-5-15-10(2)8-13(12(15)4)14(17)9-18-11(3)6-7-16/h8,11,16H,5-7,9H2,1-4H3
InChIKeyRIUWMCWOZFTMMZ-UHFFFAOYSA-N
XLogP2.81
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
CID 113225827
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119349121
2-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62036243
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60639224
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913
2-[(2-amino-2-oxoethyl)-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]acetamide
CID 62921896
3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036418
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 100594421
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434119
2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 103706205
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178976

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone (CID 65417516) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone is CCn1c(C)cc(C(=O)CSC(C)CCO)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The InChIKey is RIUWMCWOZFTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-15-10(2)8-13(12(15)4)14(17)9-18-11(3)6-7-16/h8,11,16H,5-7,9H2,1-4H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone has a molecular weight of 269.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone is sourced from PubChem (CID 65417516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).