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

C22H18FN3O3S2 — CID 46922614

IUPAC2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1
InChIInChI=1S/C22H18FN3O3S2/c1-30-17-4-2-3-16(11-17)24-19(27)13-25-18-9-10-31-20(18)21(28)26(22(25)29)12-14-5-7-15(23)8-6-14/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeySLDYHLLMFIDUSH-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.77
Rot. Bonds6

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

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 46922614) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID46922614
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1
InChIInChI=1S/C22H18FN3O3S2/c1-30-17-4-2-3-16(11-17)24-19(27)13-25-18-9-10-31-20(18)21(28)26(22(25)29)12-14-5-7-15(23)8-6-14/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeySLDYHLLMFIDUSH-UHFFFAOYSA-N
XLogP3.77
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 46923214
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46922605
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923089
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46922635
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53199336
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923035
N-(3-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486106
N-(3-cyanophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923024

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 46922614) is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is SLDYHLLMFIDUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c1-30-17-4-2-3-16(11-17)24-19(27)13-25-18-9-10-31-20(18)21(28)26(22(25)29)12-14-5-7-15(23)8-6-14/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 46922614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).