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

C17H18N2O7S2 — CID 67139805

IUPAC5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CN(Cc3ccc(C(=O)O)s3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C17H18N2O7S2/c1-25-12-4-3-11(14(7-12)26-2)8-19-16(20)10-18(28(19,23)24)9-13-5-6-15(27-13)17(21)22/h3-7H,8-10H2,1-2H3,(H,21,22)
InChIKeyIJYKEWOCANPKTG-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.55
Rot. Bonds7

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

5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 67139805) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 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-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid
PubChem CID67139805
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CN(Cc3ccc(C(=O)O)s3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C17H18N2O7S2/c1-25-12-4-3-11(14(7-12)26-2)8-19-16(20)10-18(28(19,23)24)9-13-5-6-15(27-13)17(21)22/h3-7H,8-10H2,1-2H3,(H,21,22)
InChIKeyIJYKEWOCANPKTG-UHFFFAOYSA-N
XLogP1.55
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-carboxylic acid?
The IUPAC name of 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid (CID 67139805) is 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid is COc1ccc(CN2C(=O)CN(Cc3ccc(C(=O)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-carboxylic acid?
The InChIKey is IJYKEWOCANPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-25-12-4-3-11(14(7-12)26-2)8-19-16(20)10-18(28(19,23)24)9-13-5-6-15(27-13)17(21)22/h3-7H,8-10H2,1-2H3,(H,21,22).
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-carboxylic acid?
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 67139805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).