3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C21H21ClN2O6S — CID 138752949

IUPAC3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(Cl)c3SC)C2=O)cc1OC
InChIInChI=1S/C21H21ClN2O6S/c1-29-16-8-7-13(9-17(16)30-2)23-11-14(20(26)27)19(25)24(21(23)28)10-12-5-4-6-15(22)18(12)31-3/h4-9,14H,10-11H2,1-3H3,(H,26,27)
InChIKeyIIQLDMDUDMOJAZ-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.75
Rot. Bonds7

About 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 138752949) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID138752949
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(Cl)c3SC)C2=O)cc1OC
InChIInChI=1S/C21H21ClN2O6S/c1-29-16-8-7-13(9-17(16)30-2)23-11-14(20(26)27)19(25)24(21(23)28)10-12-5-4-6-15(22)18(12)31-3/h4-9,14H,10-11H2,1-3H3,(H,26,27)
InChIKeyIIQLDMDUDMOJAZ-UHFFFAOYSA-N
XLogP3.75
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 138752949) is 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is COc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(Cl)c3SC)C2=O)cc1OC.
What is the InChIKey of 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is IIQLDMDUDMOJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-29-16-8-7-13(9-17(16)30-2)23-11-14(20(26)27)19(25)24(21(23)28)10-12-5-4-6-15(22)18(12)31-3/h4-9,14H,10-11H2,1-3H3,(H,26,27).
What are the key properties of 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 464.93 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).