3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran

C30H24O5S — CID 24747926

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran
SMILESCOc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1
InChIInChI=1S/C30H24O5S/c1-31-23-9-5-19(6-10-23)7-11-24-25-15-20(8-12-26(25)35-29(24)21-13-14-36-18-21)22-16-27(32-2)30(34-4)28(17-22)33-3/h5-6,8-10,12-18H,1-4H3
InChIKeyIZTICTXSNUUWQW-UHFFFAOYSA-N
MW496.58 g/mol
LogP7.26
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran

3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran (PubChem CID 24747926) has the molecular formula C30H24O5S and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran
PubChem CID24747926
Molecular FormulaC30H24O5S
Molecular Weight496.58 g/mol
Exact Mass496.13
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran
SMILESCOc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1
InChIInChI=1S/C30H24O5S/c1-31-23-9-5-19(6-10-23)7-11-24-25-15-20(8-12-26(25)35-29(24)21-13-14-36-18-21)22-16-27(32-2)30(34-4)28(17-22)33-3/h5-6,8-10,12-18H,1-4H3
InChIKeyIZTICTXSNUUWQW-UHFFFAOYSA-N
XLogP7.26
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran with MolForge

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Related Compounds

(7-Hydroxy-6-methoxy-2-thiophen-2-yl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11546673
(6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 9804485
(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-propenone
CID 22025531
(5-Thiophen-2-ylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576898
(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
Methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058333
2-Thiophen-3-yl-6-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44202184
(2Z)-2-(thiophen-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-one
CID 44202185
1-Benzothiophen-5-yl-(3,4,5-trimethoxyphenyl)methanone
CID 44432058
(5-Thiophen-3-ylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576937
[5-(2-Methoxyphenyl)thiophen-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 44576999

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran (CID 24747926) is 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran is COc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran?
The InChIKey is IZTICTXSNUUWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O5S/c1-31-23-9-5-19(6-10-23)7-11-24-25-15-20(8-12-26(25)35-29(24)21-13-14-36-18-21)22-16-27(32-2)30(34-4)28(17-22)33-3/h5-6,8-10,12-18H,1-4H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran?
3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran has a molecular weight of 496.58 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzofuran is sourced from PubChem (CID 24747926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).