ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate

C18H16O4S — CID 69121049

IUPACethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccccc1
InChIInChI=1S/C18H16O4S/c1-2-20-18(19)22-17-16(14-10-6-7-11-15(14)23-17)21-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyHVAPAYFENAGYRF-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.02
Rot. Bonds5

About ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate

ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate (PubChem CID 69121049) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate.

Molecular Properties

Compound Nameethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate
PubChem CID69121049
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Nameethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccccc1
InChIInChI=1S/C18H16O4S/c1-2-20-18(19)22-17-16(14-10-6-7-11-15(14)23-17)21-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyHVAPAYFENAGYRF-UHFFFAOYSA-N
XLogP5.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
CID 69121482
[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate
CID 69121392
benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate
CID 70364880
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
CID 14673573
ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
CID 101467249
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
CID 14302873
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
CID 6334341
CID 6334341
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542

Frequently Asked Questions

What is the IUPAC name of ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate?
The IUPAC name of ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate (CID 69121049) is ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate.
What is the SMILES notation for ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate?
The canonical SMILES for ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1ccccc1.
What is the InChIKey of ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate?
The InChIKey is HVAPAYFENAGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-2-20-18(19)22-17-16(14-10-6-7-11-15(14)23-17)21-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate?
ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate has a molecular weight of 328.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate is sourced from PubChem (CID 69121049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).