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

C23H22FN3O3S — CID 78414257

IUPACN-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)N(Cc3ccc(F)cc3)C(=O)C3SC=CC32)c(C)c1
InChIInChI=1S/C23H22FN3O3S/c1-14-3-8-18(15(2)11-14)25-20(28)13-26-19-9-10-31-21(19)22(29)27(23(26)30)12-16-4-6-17(24)7-5-16/h3-11,19,21H,12-13H2,1-2H3,(H,25,28)
InChIKeyLYQZYGBKHKBZCV-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.84
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 78414257) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID78414257
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC NameN-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)N(Cc3ccc(F)cc3)C(=O)C3SC=CC32)c(C)c1
InChIInChI=1S/C23H22FN3O3S/c1-14-3-8-18(15(2)11-14)25-20(28)13-26-19-9-10-31-21(19)22(29)27(23(26)30)12-16-4-6-17(24)7-5-16/h3-11,19,21H,12-13H2,1-2H3,(H,25,28)
InChIKeyLYQZYGBKHKBZCV-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255620
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 156593222
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 75255680
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-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
CID 73217967
2-[(2R,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 2148314
N-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45132865
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 73328133
N-(2,4-dimethylphenyl)-2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetamide
CID 18085760
N-(2,4-dimethylphenyl)-2-[(4S)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7264774

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 78414257) is N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)N(Cc3ccc(F)cc3)C(=O)C3SC=CC32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is LYQZYGBKHKBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-14-3-8-18(15(2)11-14)25-20(28)13-26-19-9-10-31-21(19)22(29)27(23(26)30)12-16-4-6-17(24)7-5-16/h3-11,19,21H,12-13H2,1-2H3,(H,25,28).
What are the key properties of N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 439.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 78414257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).