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

C27H23N3O4S — CID 20875608

IUPACN-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1
InChIInChI=1S/C27H23N3O4S/c1-16-8-9-17(2)21(14-16)28-23(31)15-29-24-20-6-4-5-7-22(20)35-25(24)26(32)30(27(29)33)18-10-12-19(34-3)13-11-18/h4-14H,15H2,1-3H3,(H,28,31)
InChIKeyZMALVOBCTYGJSU-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.63
Rot. Bonds5

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

N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 20875608) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID20875608
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1
InChIInChI=1S/C27H23N3O4S/c1-16-8-9-17(2)21(14-16)28-23(31)15-29-24-20-6-4-5-7-22(20)35-25(24)26(32)30(27(29)33)18-10-12-19(34-3)13-11-18/h4-14H,15H2,1-3H3,(H,28,31)
InChIKeyZMALVOBCTYGJSU-UHFFFAOYSA-N
XLogP4.63
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3-fluoro-4-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 20875644
2-[3-(4-ethylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20875532
2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 22424286
3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875613
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-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide
CID 71263791
N-(2,5-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923940
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
2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
CID 50762570
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide (CID 20875608) is N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is COc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is ZMALVOBCTYGJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-16-8-9-17(2)21(14-16)28-23(31)15-29-24-20-6-4-5-7-22(20)35-25(24)26(32)30(27(29)33)18-10-12-19(34-3)13-11-18/h4-14H,15H2,1-3H3,(H,28,31).
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 20875608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).