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

C15H12N2OS — CID 54102839

IUPAC1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
SMILESCc1[nH]cnc1C=CC(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H12N2OS/c1-10-12(17-9-16-10)6-7-13(18)15-8-11-4-2-3-5-14(11)19-15/h2-9H,1H3,(H,16,17)
InChIKeyNBSHGPKHAITNPZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.83
Rot. Bonds3

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

1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one (PubChem CID 54102839) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
PubChem CID54102839
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
SMILESCc1[nH]cnc1C=CC(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H12N2OS/c1-10-12(17-9-16-10)6-7-13(18)15-8-11-4-2-3-5-14(11)19-15/h2-9H,1H3,(H,16,17)
InChIKeyNBSHGPKHAITNPZ-UHFFFAOYSA-N
XLogP3.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.83
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 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one (CID 54102839) is 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one is Cc1[nH]cnc1C=CC(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
The InChIKey is NBSHGPKHAITNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-10-12(17-9-16-10)6-7-13(18)15-8-11-4-2-3-5-14(11)19-15/h2-9H,1H3,(H,16,17).
What are the key properties of 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one?
1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one has a molecular weight of 268.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 54102839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).