2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

C30H27O3S+ — CID 169017826

IUPAC2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1c[s+](-c2ccc(OCC(=O)OC(C)(C)c3cccc4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C30H27O3S/c1-21-20-34(28-14-7-6-11-25(21)28)24-17-15-23(16-18-24)32-19-29(31)33-30(2,3)27-13-8-10-22-9-4-5-12-26(22)27/h4-18,20H,19H2,1-3H3/q+1
InChIKeyVCXRUQPODIAILA-UHFFFAOYSA-N
MW467.61 g/mol
LogP7.90
Rot. Bonds6

About 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017826) has the molecular formula C30H27O3S+ and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
PubChem CID169017826
Molecular FormulaC30H27O3S+
Molecular Weight467.61 g/mol
Exact Mass467.17
IUPAC Name2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1c[s+](-c2ccc(OCC(=O)OC(C)(C)c3cccc4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C30H27O3S/c1-21-20-34(28-14-7-6-11-25(21)28)24-17-15-23(16-18-24)32-19-29(31)33-30(2,3)27-13-8-10-22-9-4-5-12-26(22)27/h4-18,20H,19H2,1-3H3/q+1
InChIKeyVCXRUQPODIAILA-UHFFFAOYSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate 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

2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 169017903
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
CID 169017295
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051090
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050679
2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
CID 177106309
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (CID 169017826) is 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is Cc1c[s+](-c2ccc(OCC(=O)OC(C)(C)c3cccc4ccccc34)cc2)c2ccccc12.
What is the InChIKey of 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The InChIKey is VCXRUQPODIAILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27O3S/c1-21-20-34(28-14-7-6-11-25(21)28)24-17-15-23(16-18-24)32-19-29(31)33-30(2,3)27-13-8-10-22-9-4-5-12-26(22)27/h4-18,20H,19H2,1-3H3/q+1.
What are the key properties of 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate has a molecular weight of 467.61 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).