2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C23H18F3N3O2S — CID 27515012

IUPAC2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)NCc4cccc(C(F)(F)F)c4)c(=O)c23)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-5-7-16(8-6-14)18-12-32-21-20(18)22(31)29(13-28-21)11-19(30)27-10-15-3-2-4-17(9-15)23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,27,30)
InChIKeyCQRHAGNFNKJKAM-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.77
Rot. Bonds5

About 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 27515012) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID27515012
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)NCc4cccc(C(F)(F)F)c4)c(=O)c23)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-5-7-16(8-6-14)18-12-32-21-20(18)22(31)29(13-28-21)11-19(30)27-10-15-3-2-4-17(9-15)23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,27,30)
InChIKeyCQRHAGNFNKJKAM-UHFFFAOYSA-N
XLogP4.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-naphthalen-1-ylacetamide
CID 992980
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 9353632
2-[3-methyl-1-(4-methylphenyl)-4-oxopyrazolo[4,5-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 46396099
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7697053
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205
N-[2-(4-methylphenyl)sulfanylethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 33198151
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
N-(3-fluoro-4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629207
N-[(1R)-1-(furan-2-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8573348

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 27515012) is 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)NCc4cccc(C(F)(F)F)c4)c(=O)c23)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is CQRHAGNFNKJKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-14-5-7-16(8-6-14)18-12-32-21-20(18)22(31)29(13-28-21)11-19(30)27-10-15-3-2-4-17(9-15)23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,27,30).
What are the key properties of 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 457.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 27515012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).