ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate

C23H24O5S — CID 69459339

IUPACethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OCC)c(OCC)cc1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C23H24O5S/c1-4-26-18-11-16(13-22(24)28-6-3)17(14-19(18)27-5-2)23(25)21-12-15-9-7-8-10-20(15)29-21/h7-12,14H,4-6,13H2,1-3H3
InChIKeyTXYQZSYFLGZLAV-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.04
Rot. Bonds9

About ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate

ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate (PubChem CID 69459339) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate
PubChem CID69459339
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OCC)c(OCC)cc1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C23H24O5S/c1-4-26-18-11-16(13-22(24)28-6-3)17(14-19(18)27-5-2)23(25)21-12-15-9-7-8-10-20(15)29-21/h7-12,14H,4-6,13H2,1-3H3
InChIKeyTXYQZSYFLGZLAV-UHFFFAOYSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzothiophen-2-yl-(3-ethoxyphenyl)methanone
CID 115791389
N-(3,4-diethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 42091036
1-benzothiophen-2-yl-(2-methoxy-5-methylphenyl)methanone
CID 61406778
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-benzothiophen-2-yl-(5-ethoxy-3-pyridinyl)methanone
CID 115793890
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818335
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate (CID 69459339) is ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate is CCOC(=O)Cc1cc(OCC)c(OCC)cc1C(=O)c1cc2ccccc2s1.
What is the InChIKey of ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate?
The InChIKey is TXYQZSYFLGZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c1-4-26-18-11-16(13-22(24)28-6-3)17(14-19(18)27-5-2)23(25)21-12-15-9-7-8-10-20(15)29-21/h7-12,14H,4-6,13H2,1-3H3.
What are the key properties of ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate?
ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate has a molecular weight of 412.51 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-benzothiophene-2-carbonyl)-4,5-diethoxyphenyl]acetate is sourced from PubChem (CID 69459339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).