4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine

C28H27NO3S — CID 24818801

IUPAC4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine
SMILESCOc1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccc(N4CCOCC4)cc23)cc1
InChIInChI=1S/C28H27NO3S/c1-30-23-9-3-20(4-10-23)5-13-25-26-19-22(29-15-17-32-18-16-29)8-14-27(26)33-28(25)21-6-11-24(31-2)12-7-21/h3-14,19H,15-18H2,1-2H3/b13-5+
InChIKeyRXYODGHBSSODNF-WLRTZDKTSA-N
MW457.60 g/mol
LogP6.59
Rot. Bonds6

About 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine

4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine (PubChem CID 24818801) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine
PubChem CID24818801
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine
SMILESCOc1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccc(N4CCOCC4)cc23)cc1
InChIInChI=1S/C28H27NO3S/c1-30-23-9-3-20(4-10-23)5-13-25-26-19-22(29-15-17-32-18-16-29)8-14-27(26)33-28(25)21-6-11-24(31-2)12-7-21/h3-14,19H,15-18H2,1-2H3/b13-5+
InChIKeyRXYODGHBSSODNF-WLRTZDKTSA-N
XLogP6.59
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Benzo[b]thiophene-3-yl)-3-[4-(2-methoxyphenyl)piperazino]-1-propanol
CID 9886269
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10069586
1-Benzo[b]thiophen-3-yl-3-[4-(4-fluoro-2-methoxy-phenyl)-piperazin-1-yl]-propan-1-ol
CID 10621014
1-(1-Benzothiophen-3-ylmethyl)-4-(2-ethoxyphenyl)piperazine
CID 11451022
4-[2-(4-Methoxyphenyl)-5-morpholin-4-yl-1-benzothiophen-3-yl]-2-methylbut-3-yn-2-ol
CID 44142498
1-[2-[2-(4-Methoxyphenyl)-5-morpholino-benzothiophen-3-yl]ethynyl]cyclohexanol
CID 44202203
1-[2-[4-[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
CID 44202273
N-(Benzo[b]thiophen-2-ylmethyl)-4-(4-(2-methoxyphenyl)-piperazin-1-yl)-N-propylbutan-1-amine
CID 54584336
N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907849
4-[2-(4-Methoxyphenyl)-5-morpholin-4-yl-1-benzothiophen-3-yl]phenol
CID 44142490
4-[3-(3-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophen-5-yl]morpholine
CID 24818802
4-[2-(4-Methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine
CID 25058309

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine?
The IUPAC name of 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine (CID 24818801) is 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine is COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccc(N4CCOCC4)cc23)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine?
The InChIKey is RXYODGHBSSODNF-WLRTZDKTSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-30-23-9-3-20(4-10-23)5-13-25-26-19-22(29-15-17-32-18-16-29)8-14-27(26)33-28(25)21-6-11-24(31-2)12-7-21/h3-14,19H,15-18H2,1-2H3/b13-5+.
What are the key properties of 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine?
4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine has a molecular weight of 457.60 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine is sourced from PubChem (CID 24818801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).