1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone

C31H27NO4S — CID 58103488

IUPAC1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone
SMILESCOc1ccc(CCOc2cccc(-c3cccc(CC(=O)c4ccc5sccc5c4)c3)n2)cc1OC
InChIInChI=1S/C31H27NO4S/c1-34-28-11-9-21(19-29(28)35-2)13-15-36-31-8-4-7-26(32-31)23-6-3-5-22(17-23)18-27(33)24-10-12-30-25(20-24)14-16-37-30/h3-12,14,16-17,19-20H,13,15,18H2,1-2H3
InChIKeyUMORWSDYJUBEAZ-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.03
Rot. Bonds10

About 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone

1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone (PubChem CID 58103488) has the molecular formula C31H27NO4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone
PubChem CID58103488
Molecular FormulaC31H27NO4S
Molecular Weight509.63 g/mol
Exact Mass509.17
IUPAC Name1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone
SMILESCOc1ccc(CCOc2cccc(-c3cccc(CC(=O)c4ccc5sccc5c4)c3)n2)cc1OC
InChIInChI=1S/C31H27NO4S/c1-34-28-11-9-21(19-29(28)35-2)13-15-36-31-8-4-7-26(32-31)23-6-3-5-22(17-23)18-27(33)24-10-12-30-25(20-24)14-16-37-30/h3-12,14,16-17,19-20H,13,15,18H2,1-2H3
InChIKeyUMORWSDYJUBEAZ-UHFFFAOYSA-N
XLogP7.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone with MolForge

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Related Compounds

(6-Thiophen-3-yl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methanone
CID 155519121
(3S)-3-(4-((3-(6-Methoxy-2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268329
(3S)-3-(4-((3-(6-Methoxy-3-methylpyridin-2-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268443
(3S)-3-(4-((3-(6-(2-Methoxyethoxy)-2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268475
1-(3,4-Dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
CID 90061854
N-[3-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethoxy]propyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
CID 117924368
1-[4-Tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione
CID 130315067
4-(3,4-Dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione
CID 147747368
1-[6-(7-Fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butane-1,4-dione
CID 148435668
1-[6-(7-Fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(4-hydroxybutoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149021673
1-(3,4-Dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione
CID 149024967
1-[4-Ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149105680

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone?
The IUPAC name of 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone (CID 58103488) is 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone is COc1ccc(CCOc2cccc(-c3cccc(CC(=O)c4ccc5sccc5c4)c3)n2)cc1OC.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone?
The InChIKey is UMORWSDYJUBEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4S/c1-34-28-11-9-21(19-29(28)35-2)13-15-36-31-8-4-7-26(32-31)23-6-3-5-22(17-23)18-27(33)24-10-12-30-25(20-24)14-16-37-30/h3-12,14,16-17,19-20H,13,15,18H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone?
1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone has a molecular weight of 509.63 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 58103488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).