(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

C17H17FO4S — CID 18099883

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1C
InChIInChI=1S/C17H17FO4S/c1-3-14-10(2)4-15(23-14)17(19)21-8-12-6-13(18)5-11-7-20-9-22-16(11)12/h4-6H,3,7-9H2,1-2H3
InChIKeyRTOBLCZLTZIQMJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.98
Rot. Bonds4

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 18099883) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID18099883
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1C
InChIInChI=1S/C17H17FO4S/c1-3-14-10(2)4-15(23-14)17(19)21-8-12-6-13(18)5-11-7-20-9-22-16(11)12/h4-6H,3,7-9H2,1-2H3
InChIKeyRTOBLCZLTZIQMJ-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate 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

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27014535
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71887764
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
CID 138046021

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (CID 18099883) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1C.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is RTOBLCZLTZIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-3-14-10(2)4-15(23-14)17(19)21-8-12-6-13(18)5-11-7-20-9-22-16(11)12/h4-6H,3,7-9H2,1-2H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 18099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).