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

C22H18FN3O2S3 — CID 46921424

IUPAC2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FN3O2S3/c1-29-17-4-2-3-16(11-17)24-19(27)13-31-22-25-18-9-10-30-20(18)21(28)26(22)12-14-5-7-15(23)8-6-14/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyXYHFRQVUSMJTAQ-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.10
Rot. Bonds7

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

2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 46921424) has the molecular formula C22H18FN3O2S3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID46921424
Molecular FormulaC22H18FN3O2S3
Molecular Weight471.60 g/mol
Exact Mass471.05
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FN3O2S3/c1-29-17-4-2-3-16(11-17)24-19(27)13-31-22-25-18-9-10-30-20(18)21(28)26(22)12-14-5-7-15(23)8-6-14/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyXYHFRQVUSMJTAQ-UHFFFAOYSA-N
XLogP5.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922399
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921397
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 46922614
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 46921424) is 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is XYHFRQVUSMJTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S3/c1-29-17-4-2-3-16(11-17)24-19(27)13-31-22-25-18-9-10-30-20(18)21(28)26(22)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]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 471.60 g/mol, XLogP of 5.10, 7 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]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 46921424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).