ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate

C23H22O6S — CID 53233238

IUPACethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)sc2c1
InChIInChI=1S/C23H22O6S/c1-5-29-23(25)16-7-6-15-12-20(30-19(15)13-16)17(24)10-8-14-9-11-18(26-2)22(28-4)21(14)27-3/h6-13H,5H2,1-4H3/b10-8+
InChIKeyIRAOTIRVRIKNGR-CSKARUKUSA-N
MW426.49 g/mol
LogP5.00
Rot. Bonds8

About ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate

ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate (PubChem CID 53233238) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
PubChem CID53233238
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Nameethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)sc2c1
InChIInChI=1S/C23H22O6S/c1-5-29-23(25)16-7-6-15-12-20(30-19(15)13-16)17(24)10-8-14-9-11-18(26-2)22(28-4)21(14)27-3/h6-13H,5H2,1-4H3/b10-8+
InChIKeyIRAOTIRVRIKNGR-CSKARUKUSA-N
XLogP5.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 9804485
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
[2-(3-Hydroxy-4-methoxy-phenyl)-6-methoxy-benzo[b]thiophen-3-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10299472
4-{3E-[2,4-Dimethoxy-5-(5-methyl-thiophen-2-yl)-phenyl]-acryloyl}-benzoic acid
CID 10309804
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-propenone
CID 22025531
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
(5-Phenylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576897
(5-Phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364124
(9Z)-9-[(3,4,5-trimethoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16098990
3-[2-(4-Methoxyphenyl)ethynyl]-2-(3-thienyl)-5-(3,4,5-trimethoxyphenyl)benzofuran
CID 24747926
Methyl 2-(3,5-dimethoxyphenyl)-5-methoxy-1-benzothiophene-3-carboxylate
CID 25058319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate (CID 53233238) is ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate is CCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)sc2c1.
What is the InChIKey of ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The InChIKey is IRAOTIRVRIKNGR-CSKARUKUSA-N. The full InChI is InChI=1S/C23H22O6S/c1-5-29-23(25)16-7-6-15-12-20(30-19(15)13-16)17(24)10-8-14-9-11-18(26-2)22(28-4)21(14)27-3/h6-13H,5H2,1-4H3/b10-8+.
What are the key properties of ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 53233238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).