(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one

C13H14N2OS — CID 14987263

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2nc[nH]c2C)c(C)s1
InChIInChI=1S/C13H14N2OS/c1-8-6-11(10(3)17-8)13(16)5-4-12-9(2)14-7-15-12/h4-7H,1-3H3,(H,14,15)/b5-4+
InChIKeyVFYRYOXUSDOULI-SNAWJCMRSA-N
MW246.33 g/mol
LogP3.29
Rot. Bonds3

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one (PubChem CID 14987263) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
PubChem CID14987263
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2nc[nH]c2C)c(C)s1
InChIInChI=1S/C13H14N2OS/c1-8-6-11(10(3)17-8)13(16)5-4-12-9(2)14-7-15-12/h4-7H,1-3H3,(H,14,15)/b5-4+
InChIKeyVFYRYOXUSDOULI-SNAWJCMRSA-N
XLogP3.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one (CID 14987263) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2nc[nH]c2C)c(C)s1.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The InChIKey is VFYRYOXUSDOULI-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-6-11(10(3)17-8)13(16)5-4-12-9(2)14-7-15-12/h4-7H,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one has a molecular weight of 246.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 14987263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).