N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C24H21N3O5S — CID 50926592

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1C
InChIInChI=1S/C24H21N3O5S/c1-14-4-3-5-17(15(14)2)27-23(29)22-18(8-11-33-22)26(24(27)30)13-21(28)25-16-6-7-19-20(12-16)32-10-9-31-19/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,28)
InChIKeyOQYOVEFUFVWVBC-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.24
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 50926592) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID50926592
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1C
InChIInChI=1S/C24H21N3O5S/c1-14-4-3-5-17(15(14)2)27-23(29)22-18(8-11-33-22)26(24(27)30)13-21(28)25-16-6-7-19-20(12-16)32-10-9-31-19/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,28)
InChIKeyOQYOVEFUFVWVBC-UHFFFAOYSA-N
XLogP3.24
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 50926600
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926610
N-(4-butylphenyl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926605
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50926520
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50926569
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926510
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 95181824
N-(2,6-dimethylphenyl)-2-[3-(3,5-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428083
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22427951
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 50926592) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is OQYOVEFUFVWVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-14-4-3-5-17(15(14)2)27-23(29)22-18(8-11-33-22)26(24(27)30)13-21(28)25-16-6-7-19-20(12-16)32-10-9-31-19/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 463.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 50926592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).