2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one

C15H18N2OS — CID 23365360

IUPAC2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCCCC(c1cc2c(s1)C(=O)CCC2)n1ccnc1
InChIInChI=1S/C15H18N2OS/c1-2-4-12(17-8-7-16-10-17)14-9-11-5-3-6-13(18)15(11)19-14/h7-10,12H,2-6H2,1H3
InChIKeyYVAYXSBZWQVDFO-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.85
Rot. Bonds4

About 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one

2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 23365360) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID23365360
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCCCC(c1cc2c(s1)C(=O)CCC2)n1ccnc1
InChIInChI=1S/C15H18N2OS/c1-2-4-12(17-8-7-16-10-17)14-9-11-5-3-6-13(18)15(11)19-14/h7-10,12H,2-6H2,1H3
InChIKeyYVAYXSBZWQVDFO-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one (CID 23365360) is 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one is CCCC(c1cc2c(s1)C(=O)CCC2)n1ccnc1.
What is the InChIKey of 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is YVAYXSBZWQVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-2-4-12(17-8-7-16-10-17)14-9-11-5-3-6-13(18)15(11)19-14/h7-10,12H,2-6H2,1H3.
What are the key properties of 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 274.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-imidazol-1-ylbutyl)-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 23365360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).