2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide

C22H18FN3O4S — CID 46922842

IUPAC2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21
InChIInChI=1S/C22H18FN3O4S/c1-30-18-9-5-4-8-16(18)24-19(27)13-25-17-10-11-31-20(17)21(28)26(22(25)29)12-14-6-2-3-7-15(14)23/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyGSNTWQYCHLSHDE-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.06
Rot. Bonds6

About 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 46922842) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID46922842
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21
InChIInChI=1S/C22H18FN3O4S/c1-30-18-9-5-4-8-16(18)24-19(27)13-25-17-10-11-31-20(17)21(28)26(22(25)29)12-14-6-2-3-7-15(14)23/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyGSNTWQYCHLSHDE-UHFFFAOYSA-N
XLogP3.06
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922858
methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50925758
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50925785
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922848
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50925771
4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 46341724
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46922635
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922674
2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 46923078

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 46922842) is 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is GSNTWQYCHLSHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-30-18-9-5-4-8-16(18)24-19(27)13-25-17-10-11-31-20(17)21(28)26(22(25)29)12-14-6-2-3-7-15(14)23/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 439.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 46922842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).