1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one

C22H28N2O6S2 — CID 90728900

IUPAC1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one
SMILESCOc1ccc(CN2C(O)=CN(Cc3ccc(C(=O)CCC(C)C)s3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C22H28N2O6S2/c1-15(2)5-9-19(25)21-10-8-18(31-21)13-23-14-22(26)24(32(23,27)28)12-16-6-7-17(29-3)11-20(16)30-4/h6-8,10-11,14-15,26H,5,9,12-13H2,1-4H3
InChIKeyJBEQWTKJCSVDRY-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.30
Rot. Bonds10

About 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one

1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one (PubChem CID 90728900) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one
PubChem CID90728900
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one
SMILESCOc1ccc(CN2C(O)=CN(Cc3ccc(C(=O)CCC(C)C)s3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C22H28N2O6S2/c1-15(2)5-9-19(25)21-10-8-18(31-21)13-23-14-22(26)24(32(23,27)28)12-16-6-7-17(29-3)11-20(16)30-4/h6-8,10-11,14-15,26H,5,9,12-13H2,1-4H3
InChIKeyJBEQWTKJCSVDRY-UHFFFAOYSA-N
XLogP4.30
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid
CID 67139805
5-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-4-ol
CID 91282673
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
CID 86591039
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
2-(5-bromothiophen-2-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 114967385
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
N-carbamoyl-2-[(2,4-dimethoxyphenyl)methylamino]acetamide
CID 60977202
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide
CID 141076615
1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 4791187

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one (CID 90728900) is 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one is COc1ccc(CN2C(O)=CN(Cc3ccc(C(=O)CCC(C)C)s3)S2(=O)=O)c(OC)c1.
What is the InChIKey of 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one?
The InChIKey is JBEQWTKJCSVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-15(2)5-9-19(25)21-10-8-18(31-21)13-23-14-22(26)24(32(23,27)28)12-16-6-7-17(29-3)11-20(16)30-4/h6-8,10-11,14-15,26H,5,9,12-13H2,1-4H3.
What are the key properties of 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one?
1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one has a molecular weight of 480.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1,1-dioxo-1,2,5-thiadiazol-2-yl]methyl]thiophen-2-yl]-4-methylpentan-1-one is sourced from PubChem (CID 90728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).