2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone

C16H16N2O2S2 — CID 111825242

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(C(=O)CSc2ncc(CO)n2C)sc2ccccc12
InChIInChI=1S/C16H16N2O2S2/c1-10-12-5-3-4-6-14(12)22-15(10)13(20)9-21-16-17-7-11(8-19)18(16)2/h3-7,19H,8-9H2,1-2H3
InChIKeyHLPXHONCBFAYIJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.41
Rot. Bonds5

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 111825242) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
PubChem CID111825242
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(C(=O)CSc2ncc(CO)n2C)sc2ccccc12
InChIInChI=1S/C16H16N2O2S2/c1-10-12-5-3-4-6-14(12)22-15(10)13(20)9-21-16-17-7-11(8-19)18(16)2/h3-7,19H,8-9H2,1-2H3
InChIKeyHLPXHONCBFAYIJ-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
CID 111825191
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24522828
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24524108
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 17399832
1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24521045
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579581
1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111825181
1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one
CID 70246286
N-(4-fluorophenyl)-6-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937305
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 9380568
[3-methyl-2-(pyrazol-1-ylmethylsulfanyl)imidazol-4-yl]methanol
CID 107421679

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone (CID 111825242) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone is Cc1c(C(=O)CSc2ncc(CO)n2C)sc2ccccc12.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is HLPXHONCBFAYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-10-12-5-3-4-6-14(12)22-15(10)13(20)9-21-16-17-7-11(8-19)18(16)2/h3-7,19H,8-9H2,1-2H3.
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 332.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 111825242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).