1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one

C18H18O2S — CID 79227434

IUPAC1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C18H18O2S/c1-2-17(19)13-7-9-15(10-8-13)20-12-16-11-14-5-3-4-6-18(14)21-16/h3-10,16H,2,11-12H2,1H3
InChIKeyUPKALBPXIJDEPH-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one

1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one (PubChem CID 79227434) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one
PubChem CID79227434
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C18H18O2S/c1-2-17(19)13-7-9-15(10-8-13)20-12-16-11-14-5-3-4-6-18(14)21-16/h3-10,16H,2,11-12H2,1H3
InChIKeyUPKALBPXIJDEPH-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenol
CID 79221844
2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79222684
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one
CID 79206702
2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine
CID 107396746
6-(2,3-dihydro-1-benzothiophen-2-yl)hexan-3-one
CID 79224746
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2,3-dihydro-1-benzothiophen-2-ylmethyl 4-amino-3-methylbenzoate
CID 79229035
[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]methanamine
CID 79212641
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one (CID 79227434) is 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(OCC2Cc3ccccc3S2)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one?
The InChIKey is UPKALBPXIJDEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-2-17(19)13-7-9-15(10-8-13)20-12-16-11-14-5-3-4-6-18(14)21-16/h3-10,16H,2,11-12H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one?
1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one is sourced from PubChem (CID 79227434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).