1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

C13H16N2OS — CID 115811807

IUPAC1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCc1cc(C(=O)CCc2nccn2C)sc1C
InChIInChI=1S/C13H16N2OS/c1-9-8-12(17-10(9)2)11(16)4-5-13-14-6-7-15(13)3/h6-8H,4-5H2,1-3H3
InChIKeyPUPNPDMVDQTDSA-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.91
Rot. Bonds4

About 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 115811807) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID115811807
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCc1cc(C(=O)CCc2nccn2C)sc1C
InChIInChI=1S/C13H16N2OS/c1-9-8-12(17-10(9)2)11(16)4-5-13-14-6-7-15(13)3/h6-8H,4-5H2,1-3H3
InChIKeyPUPNPDMVDQTDSA-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 103407961
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
1-(2-methylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529651
1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820
3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 114529531
5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 166284932
1-(1-aminocyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533271
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811684
1-(1-methylimidazol-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)pentan-3-one
CID 105133788

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 115811807) is 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is Cc1cc(C(=O)CCc2nccn2C)sc1C.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is PUPNPDMVDQTDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-8-12(17-10(9)2)11(16)4-5-13-14-6-7-15(13)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 248.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 115811807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).