N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide

C23H22N4O3S2 — CID 53128806

IUPACN-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
SMILESCCSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H22N4O3S2/c1-4-31-22-25-20-19(32-22)21(29)27(16-11-6-5-7-12-16)23(30)26(20)13-17(28)24-18-14(2)9-8-10-15(18)3/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyXORXRQZXZHSNSV-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.98
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide

N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide (PubChem CID 53128806) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
PubChem CID53128806
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC NameN-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
SMILESCCSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H22N4O3S2/c1-4-31-22-25-20-19(32-22)21(29)27(16-11-6-5-7-12-16)23(30)26(20)13-17(28)24-18-14(2)9-8-10-15(18)3/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyXORXRQZXZHSNSV-UHFFFAOYSA-N
XLogP3.98
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
CID 53128874
N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128852
N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128809
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53128553
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 46329136
methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53128615
N-(2-methoxyphenyl)-2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128635
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589950
N-(3-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128633
2-[6-(4-ethylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 53128686
N-(2,6-dimethylphenyl)-2-[3-(3,5-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428083

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide (CID 53128806) is N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide is CCSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The InChIKey is XORXRQZXZHSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-4-31-22-25-20-19(32-22)21(29)27(16-11-6-5-7-12-16)23(30)26(20)13-17(28)24-18-14(2)9-8-10-15(18)3/h5-12H,4,13H2,1-3H3,(H,24,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide has a molecular weight of 466.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide is sourced from PubChem (CID 53128806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).