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

C25H21ClF3N3O2S2 — CID 126128475

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H21ClF3N3O2S2/c1-3-7-19-14(2)21-22(36-19)31-24(32(23(21)34)16-8-5-4-6-9-16)35-13-20(33)30-18-12-15(25(27,28)29)10-11-17(18)26/h4-6,8-12H,3,7,13H2,1-2H3,(H,30,33)
InChIKeyYEJWXWYSGFKSNK-UHFFFAOYSA-N
MW552.04 g/mol
LogP7.11
Rot. Bonds7

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 126128475) has the molecular formula C25H21ClF3N3O2S2 and a molecular weight of 552.04 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID126128475
Molecular FormulaC25H21ClF3N3O2S2
Molecular Weight552.04 g/mol
Exact Mass551.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H21ClF3N3O2S2/c1-3-7-19-14(2)21-22(36-19)31-24(32(23(21)34)16-8-5-4-6-9-16)35-13-20(33)30-18-12-15(25(27,28)29)10-11-17(18)26/h4-6,8-12H,3,7,13H2,1-2H3,(H,30,33)
InChIKeyYEJWXWYSGFKSNK-UHFFFAOYSA-N
XLogP7.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-2-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128841
N-(3-chloro-4-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120614
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126121413
N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126120770
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
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
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122088
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 126128475) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is YEJWXWYSGFKSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S2/c1-3-7-19-14(2)21-22(36-19)31-24(32(23(21)34)16-8-5-4-6-9-16)35-13-20(33)30-18-12-15(25(27,28)29)10-11-17(18)26/h4-6,8-12H,3,7,13H2,1-2H3,(H,30,33).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 552.04 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126128475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).