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

C16H14N2OS — CID 14987256

IUPAC(E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
SMILESCc1[nH]cnc1/C=C/C(=O)c1c(C)sc2ccccc12
InChIInChI=1S/C16H14N2OS/c1-10-13(18-9-17-10)7-8-14(19)16-11(2)20-15-6-4-3-5-12(15)16/h3-9H,1-2H3,(H,17,18)/b8-7+
InChIKeyFDEHIDVGIMDIOR-BQYQJAHWSA-N
MW282.37 g/mol
LogP4.14
Rot. Bonds3

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

(E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one (PubChem CID 14987256) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
PubChem CID14987256
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name(E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
SMILESCc1[nH]cnc1/C=C/C(=O)c1c(C)sc2ccccc12
InChIInChI=1S/C16H14N2OS/c1-10-13(18-9-17-10)7-8-14(19)16-11(2)20-15-6-4-3-5-12(15)16/h3-9H,1-2H3,(H,17,18)/b8-7+
InChIKeyFDEHIDVGIMDIOR-BQYQJAHWSA-N
XLogP4.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.14
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-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one (CID 14987256) is (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one is Cc1[nH]cnc1/C=C/C(=O)c1c(C)sc2ccccc12.
What is the InChIKey of (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The InChIKey is FDEHIDVGIMDIOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-13(18-9-17-10)7-8-14(19)16-11(2)20-15-6-4-3-5-12(15)16/h3-9H,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
(E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one has a molecular weight of 282.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-1-benzothiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 14987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).