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

C22H19F2N3O3S — CID 75286078

IUPAC2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cc(N2C(=O)C3SC=CC3N(CC(=O)NCc3ccc(F)cc3)C2=O)ccc1F
InChIInChI=1S/C22H19F2N3O3S/c1-13-10-16(6-7-17(13)24)27-21(29)20-18(8-9-31-20)26(22(27)30)12-19(28)25-11-14-2-4-15(23)5-3-14/h2-10,18,20H,11-12H2,1H3,(H,25,28)
InChIKeyCWUHTLWYJOFJIX-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.36
Rot. Bonds5

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

2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 75286078) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID75286078
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cc(N2C(=O)C3SC=CC3N(CC(=O)NCc3ccc(F)cc3)C2=O)ccc1F
InChIInChI=1S/C22H19F2N3O3S/c1-13-10-16(6-7-17(13)24)27-21(29)20-18(8-9-31-20)26(22(27)30)12-19(28)25-11-14-2-4-15(23)5-3-14/h2-10,18,20H,11-12H2,1H3,(H,25,28)
InChIKeyCWUHTLWYJOFJIX-UHFFFAOYSA-N
XLogP3.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75285168
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255377
N-(2-chloro-6-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255408
N-[(4-fluorophenyl)methyl]-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814453
2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7385853
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497
2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95917137
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 55132319
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255423

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 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) is 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cc(N2C(=O)C3SC=CC3N(CC(=O)NCc3ccc(F)cc3)C2=O)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CWUHTLWYJOFJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-13-10-16(6-7-17(13)24)27-21(29)20-18(8-9-31-20)26(22(27)30)12-19(28)25-11-14-2-4-15(23)5-3-14/h2-10,18,20H,11-12H2,1H3,(H,25,28).
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 443.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 75286078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).