N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

C23H22FN3O3S — CID 75286098

IUPACN-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cc(N2C(=O)C3SC=CC3N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1F
InChIInChI=1S/C23H22FN3O3S/c1-13-5-4-6-18(15(13)3)25-20(28)12-26-19-9-10-31-21(19)22(29)27(23(26)30)16-7-8-17(24)14(2)11-16/h4-11,19,21H,12H2,1-3H3,(H,25,28)
InChIKeySEWGVVXVUVUXRC-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.16
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75286098) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75286098
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cc(N2C(=O)C3SC=CC3N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1F
InChIInChI=1S/C23H22FN3O3S/c1-13-5-4-6-18(15(13)3)25-20(28)12-26-19-9-10-31-21(19)22(29)27(23(26)30)16-7-8-17(24)14(2)11-16/h4-11,19,21H,12H2,1-3H3,(H,25,28)
InChIKeySEWGVVXVUVUXRC-UHFFFAOYSA-N
XLogP4.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 75286078
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75285168
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 75285231
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75286016
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 75583586
2-[(3aR,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7246119
N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 78414257
N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255620
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 98203555
N-cyclopropyl-2-[4-[1-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]acetamide
CID 74824642
2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 41171382
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 16824492

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75286098) is N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is Cc1cc(N2C(=O)C3SC=CC3N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1F.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is SEWGVVXVUVUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-13-5-4-6-18(15(13)3)25-20(28)12-26-19-9-10-31-21(19)22(29)27(23(26)30)16-7-8-17(24)14(2)11-16/h4-11,19,21H,12H2,1-3H3,(H,25,28).
What are the key properties of N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 439.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75286098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).