N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide

C17H11F3N6O3S — CID 38666355

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)Nc2cccc3nsnc23)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C17H11F3N6O3S/c1-25-14-8(5-6-11(22-14)17(18,19)20)15(28)26(16(25)29)7-12(27)21-9-3-2-4-10-13(9)24-30-23-10/h2-6H,7H2,1H3,(H,21,27)
InChIKeyCAAUZXLDEDIIEL-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.76
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 38666355) has the molecular formula C17H11F3N6O3S and a molecular weight of 436.38 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID38666355
Molecular FormulaC17H11F3N6O3S
Molecular Weight436.38 g/mol
Exact Mass436.06
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)Nc2cccc3nsnc23)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C17H11F3N6O3S/c1-25-14-8(5-6-11(22-14)17(18,19)20)15(28)26(16(25)29)7-12(27)21-9-3-2-4-10-13(9)24-30-23-10/h2-6H,7H2,1H3,(H,21,27)
InChIKeyCAAUZXLDEDIIEL-UHFFFAOYSA-N
XLogP1.76
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide (CID 38666355) is N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide is Cn1c(=O)n(CC(=O)Nc2cccc3nsnc23)c(=O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is CAAUZXLDEDIIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O3S/c1-25-14-8(5-6-11(22-14)17(18,19)20)15(28)26(16(25)29)7-12(27)21-9-3-2-4-10-13(9)24-30-23-10/h2-6H,7H2,1H3,(H,21,27).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 436.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 38666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).