2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

C26H20ClN3O5S — CID 22424286

IUPAC2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sc4ccccc4c32)c(OC)c1
InChIInChI=1S/C26H20ClN3O5S/c1-34-17-10-11-19(20(13-17)35-2)28-22(31)14-29-23-18-8-3-4-9-21(18)36-24(23)25(32)30(26(29)33)16-7-5-6-15(27)12-16/h3-13H,14H2,1-2H3,(H,28,31)
InChIKeyKQFQBAAVXFVEAP-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.68
Rot. Bonds6

About 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 22424286) has the molecular formula C26H20ClN3O5S and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID22424286
Molecular FormulaC26H20ClN3O5S
Molecular Weight521.98 g/mol
Exact Mass521.08
IUPAC Name2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sc4ccccc4c32)c(OC)c1
InChIInChI=1S/C26H20ClN3O5S/c1-34-17-10-11-19(20(13-17)35-2)28-22(31)14-29-23-18-8-3-4-9-21(18)36-24(23)25(32)30(26(29)33)16-7-5-6-15(27)12-16/h3-13H,14H2,1-2H3,(H,28,31)
InChIKeyKQFQBAAVXFVEAP-UHFFFAOYSA-N
XLogP4.68
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875488
2-[3-(4-ethylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20875532
N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875608
2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22424223
2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 20875644
2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide
CID 71263791
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 17197944
N-(2-methoxy-4-methylphenyl)-2-[3-[(5-methylfuran-2-yl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 71263801
methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate
CID 123892893
N-(2,4-dimethoxyphenyl)-2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]acetamide
CID 91917058
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17197939
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 22424286) is 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sc4ccccc4c32)c(OC)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is KQFQBAAVXFVEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5S/c1-34-17-10-11-19(20(13-17)35-2)28-22(31)14-29-23-18-8-3-4-9-21(18)36-24(23)25(32)30(26(29)33)16-7-5-6-15(27)12-16/h3-13H,14H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 521.98 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 22424286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).