(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate

C12H12N2O3S — CID 75399571

IUPAC(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate
SMILESCC(=O)c1csc(C(=O)OCc2nccn2C)c1
InChIInChI=1S/C12H12N2O3S/c1-8(15)9-5-10(18-7-9)12(16)17-6-11-13-3-4-14(11)2/h3-5,7H,6H2,1-2H3
InChIKeyDFZCIBMJIYBJDV-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.04
Rot. Bonds4

About (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate

(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate (PubChem CID 75399571) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate
PubChem CID75399571
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate
SMILESCC(=O)c1csc(C(=O)OCc2nccn2C)c1
InChIInChI=1S/C12H12N2O3S/c1-8(15)9-5-10(18-7-9)12(16)17-6-11-13-3-4-14(11)2/h3-5,7H,6H2,1-2H3
InChIKeyDFZCIBMJIYBJDV-UHFFFAOYSA-N
XLogP2.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
CID 71912654
(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate
CID 75515501
(1-methylimidazol-2-yl)methyl 4-(cyclopropylcarbamoyl)benzoate
CID 75399574
(1-methylimidazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4797615
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 18208543
5-iodo-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 78950124
(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate
CID 160821391
(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
CID 70589717
2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 131917412
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate (CID 75399571) is (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate is CC(=O)c1csc(C(=O)OCc2nccn2C)c1.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate?
The InChIKey is DFZCIBMJIYBJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8(15)9-5-10(18-7-9)12(16)17-6-11-13-3-4-14(11)2/h3-5,7H,6H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate?
(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate is sourced from PubChem (CID 75399571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).