2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide

C26H20ClN3O4S — CID 22424223

IUPAC2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(-c3cc(Cl)ccc3C)c(=O)c3sc4ccccc4c32)c1
InChIInChI=1S/C26H20ClN3O4S/c1-15-10-11-16(27)12-20(15)30-25(32)24-23(19-8-3-4-9-21(19)35-24)29(26(30)33)14-22(31)28-17-6-5-7-18(13-17)34-2/h3-13H,14H2,1-2H3,(H,28,31)
InChIKeyBFWBCIFOEXJWAC-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.98
Rot. Bonds5

About 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide

2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 22424223) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID22424223
Molecular FormulaC26H20ClN3O4S
Molecular Weight505.98 g/mol
Exact Mass505.09
IUPAC Name2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(-c3cc(Cl)ccc3C)c(=O)c3sc4ccccc4c32)c1
InChIInChI=1S/C26H20ClN3O4S/c1-15-10-11-16(27)12-20(15)30-25(32)24-23(19-8-3-4-9-21(19)35-24)29(26(30)33)14-22(31)28-17-6-5-7-18(13-17)34-2/h3-13H,14H2,1-2H3,(H,28,31)
InChIKeyBFWBCIFOEXJWAC-UHFFFAOYSA-N
XLogP4.98
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 20875644
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875488
2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 22424286
3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875571
N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875608
N-(3-methoxyphenyl)-2-(3-methyl-2-oxoquinolin-1-yl)acetamide
CID 110680381
2-[3-(4-ethylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20875532
N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4604629
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-methoxyphenyl)acetamide
CID 95071726
2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 42811228

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide (CID 22424223) is 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2c(=O)n(-c3cc(Cl)ccc3C)c(=O)c3sc4ccccc4c32)c1.
What is the InChIKey of 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is BFWBCIFOEXJWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4S/c1-15-10-11-16(27)12-20(15)30-25(32)24-23(19-8-3-4-9-21(19)35-24)29(26(30)33)14-22(31)28-17-6-5-7-18(13-17)34-2/h3-13H,14H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 505.98 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 22424223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).