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

C26H21N3O5S — CID 20875488

IUPACN-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3sc4ccccc4c32)cc1
InChIInChI=1S/C26H21N3O5S/c1-33-18-12-10-16(11-13-18)27-22(30)15-28-23-20-8-3-4-9-21(20)35-24(23)25(31)29(26(28)32)17-6-5-7-19(14-17)34-2/h3-14H,15H2,1-2H3,(H,27,30)
InChIKeyPKTCHFBLPHXHCU-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.02
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 20875488) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID20875488
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC NameN-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3sc4ccccc4c32)cc1
InChIInChI=1S/C26H21N3O5S/c1-33-18-12-10-16(11-13-18)27-22(30)15-28-23-20-8-3-4-9-21(20)35-24(23)25(31)29(26(28)32)17-6-5-7-19(14-17)34-2/h3-14H,15H2,1-2H3,(H,27,30)
InChIKeyPKTCHFBLPHXHCU-UHFFFAOYSA-N
XLogP4.02
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 22424286
N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875608
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22427951
2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22424223
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497
2-[3-(4-ethylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20875532
3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875613
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17197939
N-(4-ethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 18591293
2-[3-(4-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17027583
N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4604629

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (CID 20875488) is N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3sc4ccccc4c32)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is PKTCHFBLPHXHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-33-18-12-10-16(11-13-18)27-22(30)15-28-23-20-8-3-4-9-21(20)35-24(23)25(31)29(26(28)32)17-6-5-7-19(14-17)34-2/h3-14H,15H2,1-2H3,(H,27,30).
What are the key properties of N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 487.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 20875488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).