1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione

C23H19FN2O4S — CID 161312940

IUPAC1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cnc(-c3csc4c(F)cccc34)[nH]2)cc1OC
InChIInChI=1S/C23H19FN2O4S/c1-29-20-9-6-13(10-21(20)30-2)18(27)7-8-19(28)17-11-25-23(26-17)15-12-31-22-14(15)4-3-5-16(22)24/h3-6,9-12H,7-8H2,1-2H3,(H,25,26)
InChIKeyYDIQMECRNZLUNS-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.29
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione (PubChem CID 161312940) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione
PubChem CID161312940
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cnc(-c3csc4c(F)cccc34)[nH]2)cc1OC
InChIInChI=1S/C23H19FN2O4S/c1-29-20-9-6-13(10-21(20)30-2)18(27)7-8-19(28)17-11-25-23(26-17)15-12-31-22-14(15)4-3-5-16(22)24/h3-6,9-12H,7-8H2,1-2H3,(H,25,26)
InChIKeyYDIQMECRNZLUNS-UHFFFAOYSA-N
XLogP5.29
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Benzo[b]thien-3-yl-1H-imidazol-5-yl)(3,4,5-trimethoxyphenyl)methanone
CID 66561435
(3,4-dimethoxyphenyl)-(2-phenyl-1H-imidazol-5-yl)methanone
CID 49787757
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061506
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-imidazol-1-ylethoxy)-3-methoxybenzamide
CID 90061578
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1-methylimidazol-4-yl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061602
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061668
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1-(2-methylpropyl)imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061675
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 90061702
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061724
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061761
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061790
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061793

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione (CID 161312940) is 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cnc(-c3csc4c(F)cccc34)[nH]2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
The InChIKey is YDIQMECRNZLUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-29-20-9-6-13(10-21(20)30-2)18(27)7-8-19(28)17-11-25-23(26-17)15-12-31-22-14(15)4-3-5-16(22)24/h3-6,9-12H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione has a molecular weight of 438.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 161312940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).