2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C23H18F3N3O2S2 — CID 3364134

IUPAC2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H18F3N3O2S2/c1-14-6-8-15(9-7-14)12-29-21(31)20-18(10-11-32-20)28-22(29)33-13-19(30)27-17-5-3-2-4-16(17)23(24,25)26/h2-11H,12-13H2,1H3,(H,27,30)
InChIKeyHGPWFWQFRNSMCL-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.56
Rot. Bonds6

About 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3364134) has the molecular formula C23H18F3N3O2S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3364134
Molecular FormulaC23H18F3N3O2S2
Molecular Weight489.54 g/mol
Exact Mass489.08
IUPAC Name2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H18F3N3O2S2/c1-14-6-8-15(9-7-14)12-29-21(31)20-18(10-11-32-20)28-22(29)33-13-19(30)27-17-5-3-2-4-16(17)23(24,25)26/h2-11H,12-13H2,1H3,(H,27,30)
InChIKeyHGPWFWQFRNSMCL-UHFFFAOYSA-N
XLogP5.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921397
N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226382
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20879157
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921949
N-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198569
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3364134) is 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HGPWFWQFRNSMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S2/c1-14-6-8-15(9-7-14)12-29-21(31)20-18(10-11-32-20)28-22(29)33-13-19(30)27-17-5-3-2-4-16(17)23(24,25)26/h2-11H,12-13H2,1H3,(H,27,30).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 489.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3364134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).