3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene

C25H22O3S — CID 25058316

IUPAC3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H22O3S/c1-26-19-12-10-18(11-13-19)25-21(20-6-4-5-7-24(20)29-25)14-8-17-9-15-22(27-2)23(16-17)28-3/h4-16H,1-3H3/b14-8+
InChIKeyOIKVKQXGCDLERC-RIYZIHGNSA-N
MW402.52 g/mol
LogP6.76
Rot. Bonds6

About 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene

3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene (PubChem CID 25058316) has the molecular formula C25H22O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene
PubChem CID25058316
Molecular FormulaC25H22O3S
Molecular Weight402.52 g/mol
Exact Mass402.13
IUPAC Name3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H22O3S/c1-26-19-12-10-18(11-13-19)25-21(20-6-4-5-7-24(20)29-25)14-8-17-9-15-22(27-2)23(16-17)28-3/h4-16H,1-3H3/b14-8+
InChIKeyOIKVKQXGCDLERC-RIYZIHGNSA-N
XLogP6.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Bis(4-methoxyphenyl)thiophene
CID 3552928
2-methoxy-5-[(Z)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]phenol
CID 25131509
6-Methoxy-2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenoxy)-1-benzothiophene
CID 10253334
5-{Hydroxy-[6-methoxy-2-(3,4,5-trimethoxy-phenyl)-benzo[b]thiophen-3-yl]-methyl}-2-methoxy-phenol
CID 10814652
(E)-3-(Benzo[b]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile
CID 54757474
(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 86303307
(Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 118731501
6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
CID 850941
4-[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]phenol
CID 25058310
2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202272
1,2-Dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
CID 3697241
ISUPSL-CHO-2-188b
CID 24792630

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene?
The IUPAC name of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene (CID 25058316) is 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene.
What is the SMILES notation for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene?
The canonical SMILES for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene is COc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene?
The InChIKey is OIKVKQXGCDLERC-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H22O3S/c1-26-19-12-10-18(11-13-19)25-21(20-6-4-5-7-24(20)29-25)14-8-17-9-15-22(27-2)23(16-17)28-3/h4-16H,1-3H3/b14-8+.
What are the key properties of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene?
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene has a molecular weight of 402.52 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-(4-methoxyphenyl)-1-benzothiophene is sourced from PubChem (CID 25058316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).