1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione

C26H22FNO4S — CID 149024967

IUPAC1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C26H22FNO4S/c1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3/h4-9,12-14H,10-11H2,1-3H3
InChIKeyQEFFAHPXDCZAIY-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.27
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione (PubChem CID 149024967) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione
PubChem CID149024967
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C26H22FNO4S/c1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3/h4-9,12-14H,10-11H2,1-3H3
InChIKeyQEFFAHPXDCZAIY-UHFFFAOYSA-N
XLogP6.27
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione with MolForge

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Related Compounds

[3-Amino-6-(4-methoxyphenyl)-2-thieno[2,3-b]pyridinyl]-(3,4-dimethoxyphenyl)methanone
CID 1004085
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
(6-Thiophen-3-yl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methanone
CID 155519121
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(3,4-dimethoxyphenyl)methanone
CID 683066
(3-Amino-6-phenylthieno[2,3-b]pyridin-2-yl)(3,4-dimethoxyphenyl)methanone
CID 1036385
(3-Amino-6-methylthieno[2,3-b]pyridin-2-yl)(3,4-dimethoxyphenyl)methanone
CID 3141330
[3-Amino-6-(2-methoxyphenyl)thieno[2,3-b]pyridin-2-yl](3,4-dimethoxyphenyl)methanone
CID 42647803
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1215594
[3-Amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005220
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile
CID 1821541
[3-Amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl](3,4-dimethoxyphenyl)methanone
CID 4010912
N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90043156

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione (CID 149024967) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione?
The InChIKey is QEFFAHPXDCZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione has a molecular weight of 463.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 149024967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).