5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde

C17H18N2O6S2 — CID 86591039

IUPAC5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
SMILESCOc1ccc(CN2C(=O)CN(Cc3ccc(C=O)s3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C17H18N2O6S2/c1-24-13-4-3-12(16(7-13)25-2)8-19-17(21)10-18(27(19,22)23)9-14-5-6-15(11-20)26-14/h3-7,11H,8-10H2,1-2H3
InChIKeyWJVYEENDMXXZHJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.67
Rot. Bonds7

About 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde

5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde (PubChem CID 86591039) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
PubChem CID86591039
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
SMILESCOc1ccc(CN2C(=O)CN(Cc3ccc(C=O)s3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C17H18N2O6S2/c1-24-13-4-3-12(16(7-13)25-2)8-19-17(21)10-18(27(19,22)23)9-14-5-6-15(11-20)26-14/h3-7,11H,8-10H2,1-2H3
InChIKeyWJVYEENDMXXZHJ-UHFFFAOYSA-N
XLogP1.67
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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
2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750786
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
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
5-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-4-ol
CID 91282673
1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde
CID 169137732
5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 102455089
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
CID 123741698
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde (CID 86591039) is 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde is COc1ccc(CN2C(=O)CN(Cc3ccc(C=O)s3)S2(=O)=O)c(OC)c1.
What is the InChIKey of 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde?
The InChIKey is WJVYEENDMXXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-24-13-4-3-12(16(7-13)25-2)8-19-17(21)10-18(27(19,22)23)9-14-5-6-15(11-20)26-14/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde?
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde has a molecular weight of 410.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 86591039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).