2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid

C16H21N3O4S — CID 154913459

IUPAC2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid
SMILESCCn1ccnc1CN(C)C(=O)Cc1csc(C(C)=O)c1.O=CO
InChIInChI=1S/C15H19N3O2S.CH2O2/c1-4-18-6-5-16-14(18)9-17(3)15(20)8-12-7-13(11(2)19)21-10-12;2-1-3/h5-7,10H,4,8-9H2,1-3H3;1H,(H,2,3)
InChIKeyLVSOOBDWLWUREK-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.07
Rot. Bonds6

About 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid

2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid (PubChem CID 154913459) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid.

Molecular Properties

Compound Name2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid
PubChem CID154913459
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid
SMILESCCn1ccnc1CN(C)C(=O)Cc1csc(C(C)=O)c1.O=CO
InChIInChI=1S/C15H19N3O2S.CH2O2/c1-4-18-6-5-16-14(18)9-17(3)15(20)8-12-7-13(11(2)19)21-10-12;2-1-3/h5-7,10H,4,8-9H2,1-3H3;1H,(H,2,3)
InChIKeyLVSOOBDWLWUREK-UHFFFAOYSA-N
XLogP2.07
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 131917412
2-(5-acetylthiophen-3-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methylacetamide
CID 118765356
2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 74245531
1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone
CID 77079840
1-[4-[[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231673
N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide
CID 91774284
2-(5-acetylthiophen-3-yl)-N-butyl-N-(pyridin-3-ylmethyl)acetamide
CID 131913983
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097
2-(5-acetylthiophen-3-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91798143
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156
(2S)-2-(dimethylamino)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-(3-methylphenyl)acetamide
CID 97205674
1-[2-[(dimethylamino)methyl]imidazol-1-yl]propan-2-one
CID 138526725

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid?
The IUPAC name of 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid (CID 154913459) is 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid.
What is the SMILES notation for 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid?
The canonical SMILES for 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid is CCn1ccnc1CN(C)C(=O)Cc1csc(C(C)=O)c1.O=CO.
What is the InChIKey of 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid?
The InChIKey is LVSOOBDWLWUREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.CH2O2/c1-4-18-6-5-16-14(18)9-17(3)15(20)8-12-7-13(11(2)19)21-10-12;2-1-3/h5-7,10H,4,8-9H2,1-3H3;1H,(H,2,3).
What are the key properties of 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid?
2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid has a molecular weight of 351.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide;formic acid is sourced from PubChem (CID 154913459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).