2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide

C21H14F3N3O2S2 — CID 71825235

IUPAC2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C21H14F3N3O2S2/c1-26(15-4-2-12(22)3-5-15)18(28)11-31-21-25-17-6-7-30-19(17)20(29)27(21)16-9-13(23)8-14(24)10-16/h2-10H,11H2,1H3
InChIKeyLUUBQVMLOUIVMD-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.62
Rot. Bonds5

About 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide

2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide (PubChem CID 71825235) has the molecular formula C21H14F3N3O2S2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
PubChem CID71825235
Molecular FormulaC21H14F3N3O2S2
Molecular Weight461.49 g/mol
Exact Mass461.05
IUPAC Name2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C21H14F3N3O2S2/c1-26(15-4-2-12(22)3-5-15)18(28)11-31-21-25-17-6-7-30-19(17)20(29)27(21)16-9-13(23)8-14(24)10-16/h2-10H,11H2,1H3
InChIKeyLUUBQVMLOUIVMD-UHFFFAOYSA-N
XLogP4.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46923880
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4119835
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 46923878
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 17423376
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide (CID 71825235) is 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is LUUBQVMLOUIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S2/c1-26(15-4-2-12(22)3-5-15)18(28)11-31-21-25-17-6-7-30-19(17)20(29)27(21)16-9-13(23)8-14(24)10-16/h2-10H,11H2,1H3.
What are the key properties of 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide?
2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 461.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 71825235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).