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

C26H24F3N3O2S2 — CID 126121413

IUPAC2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(-c3cccc(C)c3)c(=O)c2c1C
InChIInChI=1S/C26H24F3N3O2S2/c1-4-7-20-16(3)22-23(36-20)31-25(32(24(22)34)19-11-5-8-15(2)12-19)35-14-21(33)30-18-10-6-9-17(13-18)26(27,28)29/h5-6,8-13H,4,7,14H2,1-3H3,(H,30,33)
InChIKeyIJRRYWNQJHVSQA-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.77
Rot. Bonds7

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

2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126121413) has the molecular formula C26H24F3N3O2S2 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126121413
Molecular FormulaC26H24F3N3O2S2
Molecular Weight531.63 g/mol
Exact Mass531.13
IUPAC Name2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(-c3cccc(C)c3)c(=O)c2c1C
InChIInChI=1S/C26H24F3N3O2S2/c1-4-7-20-16(3)22-23(36-20)31-25(32(24(22)34)19-11-5-8-15(2)12-19)35-14-21(33)30-18-10-6-9-17(13-18)26(27,28)29/h5-6,8-13H,4,7,14H2,1-3H3,(H,30,33)
InChIKeyIJRRYWNQJHVSQA-UHFFFAOYSA-N
XLogP6.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126115610
2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126124501
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128475
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
N-(3,4-dichlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126122894
N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126127574
N-(3-chloro-4-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120614
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126121282
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126121413) is 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CCCc1sc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(-c3cccc(C)c3)c(=O)c2c1C.
What is the InChIKey of 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IJRRYWNQJHVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S2/c1-4-7-20-16(3)22-23(36-20)31-25(32(24(22)34)19-11-5-8-15(2)12-19)35-14-21(33)30-18-10-6-9-17(13-18)26(27,28)29/h5-6,8-13H,4,7,14H2,1-3H3,(H,30,33).
What are the key properties of 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 531.63 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126121413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).