2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H16F3N3O2S2 — CID 40861242

IUPAC2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H16F3N3O2S2/c1-12-17(13-6-3-2-4-7-13)18-19(30)27-21(28-20(18)32-12)31-11-16(29)26-15-9-5-8-14(10-15)22(23,24)25/h2-10H,11H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyVHMLOANKNJMPGJ-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.71
Rot. Bonds5

About 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 40861242) has the molecular formula C22H16F3N3O2S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID40861242
Molecular FormulaC22H16F3N3O2S2
Molecular Weight475.52 g/mol
Exact Mass475.06
IUPAC Name2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H16F3N3O2S2/c1-12-17(13-6-3-2-4-7-13)18-19(30)27-21(28-20(18)32-12)31-11-16(29)26-15-9-5-8-14(10-15)22(23,24)25/h2-10H,11H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyVHMLOANKNJMPGJ-UHFFFAOYSA-N
XLogP5.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40861271
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7599166
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 40861242) is 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VHMLOANKNJMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S2/c1-12-17(13-6-3-2-4-7-13)18-19(30)27-21(28-20(18)32-12)31-11-16(29)26-15-9-5-8-14(10-15)22(23,24)25/h2-10H,11H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 475.52 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 40861242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).