2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide

C14H19NO3S — CID 31545573

IUPAC2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
SMILESCCOc1ccc(C(C)=O)cc1CSCC(=O)NC
InChIInChI=1S/C14H19NO3S/c1-4-18-13-6-5-11(10(2)16)7-12(13)8-19-9-14(17)15-3/h5-7H,4,8-9H2,1-3H3,(H,15,17)
InChIKeyWQIASHPHBJSEQW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.27
Rot. Bonds7

About 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide (PubChem CID 31545573) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
PubChem CID31545573
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
SMILESCCOc1ccc(C(C)=O)cc1CSCC(=O)NC
InChIInChI=1S/C14H19NO3S/c1-4-18-13-6-5-11(10(2)16)7-12(13)8-19-9-14(17)15-3/h5-7H,4,8-9H2,1-3H3,(H,15,17)
InChIKeyWQIASHPHBJSEQW-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60731108
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate
CID 62012473
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
2-[(2-ethoxy-5-hydroxyphenyl)methylsulfanyl]acetic acid
CID 68831855
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide (CID 31545573) is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide is CCOc1ccc(C(C)=O)cc1CSCC(=O)NC.
What is the InChIKey of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide?
The InChIKey is WQIASHPHBJSEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-18-13-6-5-11(10(2)16)7-12(13)8-19-9-14(17)15-3/h5-7H,4,8-9H2,1-3H3,(H,15,17).
What are the key properties of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide?
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide has a molecular weight of 281.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 31545573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).