[3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate

C21H18O4S — CID 141014023

IUPAC[3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate
SMILESCC(=O)OC1=C(C)COC(c2cc3ccc(-c4cccs4)cc3o2)=C1C
InChIInChI=1S/C21H18O4S/c1-12-11-23-21(13(2)20(12)24-14(3)22)18-9-15-6-7-16(10-17(15)25-18)19-5-4-8-26-19/h4-10H,11H2,1-3H3
InChIKeyIEUVRKYXIPKNTE-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.76
Rot. Bonds3

About [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate

[3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate (PubChem CID 141014023) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate
PubChem CID141014023
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name[3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate
SMILESCC(=O)OC1=C(C)COC(c2cc3ccc(-c4cccs4)cc3o2)=C1C
InChIInChI=1S/C21H18O4S/c1-12-11-23-21(13(2)20(12)24-14(3)22)18-9-15-6-7-16(10-17(15)25-18)19-5-4-8-26-19/h4-10H,11H2,1-3H3
InChIKeyIEUVRKYXIPKNTE-UHFFFAOYSA-N
XLogP5.76
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
(4-thiophen-2-ylphenyl) acetate
CID 18387761
1-(5-thiophen-2-yl-1-benzofuran-2-yl)ethanone
CID 16768558
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate
CID 88872215
(3-thiophen-2-ylthiophen-2-yl) acetate
CID 174391854
2-(7-thiophen-2-ylnaphthalen-2-yl)thiophene
CID 824515
1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone
CID 126472139
9-methyl-2,7-dithiophen-2-ylcarbazole
CID 102153776
N-(2-amino-5-thiophen-2-ylphenyl)-1-benzofuran-2-carboxamide
CID 59736777
[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
CID 162665750
5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 28547704

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate?
The IUPAC name of [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate (CID 141014023) is [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate.
What is the SMILES notation for [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate?
The canonical SMILES for [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate is CC(=O)OC1=C(C)COC(c2cc3ccc(-c4cccs4)cc3o2)=C1C.
What is the InChIKey of [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate?
The InChIKey is IEUVRKYXIPKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-12-11-23-21(13(2)20(12)24-14(3)22)18-9-15-6-7-16(10-17(15)25-18)19-5-4-8-26-19/h4-10H,11H2,1-3H3.
What are the key properties of [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate?
[3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate has a molecular weight of 366.44 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-6-(6-thiophen-2-yl-1-benzofuran-2-yl)-2H-pyran-4-yl] acetate is sourced from PubChem (CID 141014023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).