N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

C23H15F6N3OS2 — CID 2012176

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(-c2csc3ncnc(SCC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C23H15F6N3OS2/c1-12-2-4-13(5-3-12)17-9-34-20-19(17)21(31-11-30-20)35-10-18(33)32-16-7-14(22(24,25)26)6-15(8-16)23(27,28)29/h2-9,11H,10H2,1H3,(H,32,33)
InChIKeyHUJGPARLJXXCRK-UHFFFAOYSA-N
MW527.52 g/mol
LogP7.44
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 2012176) has the molecular formula C23H15F6N3OS2 and a molecular weight of 527.52 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID2012176
Molecular FormulaC23H15F6N3OS2
Molecular Weight527.52 g/mol
Exact Mass527.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(-c2csc3ncnc(SCC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C23H15F6N3OS2/c1-12-2-4-13(5-3-12)17-9-34-20-19(17)21(31-11-30-20)35-10-18(33)32-16-7-14(22(24,25)26)6-15(8-16)23(27,28)29/h2-9,11H,10H2,1H3,(H,32,33)
InChIKeyHUJGPARLJXXCRK-UHFFFAOYSA-N
XLogP7.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2218750
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
2-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-pyridin-2-ylacetamide
CID 39071514
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2558618
N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112844720
N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 33055583
N-[[2-(methoxymethyl)phenyl]methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112817318

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 2012176) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is HUJGPARLJXXCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3OS2/c1-12-2-4-13(5-3-12)17-9-34-20-19(17)21(31-11-30-20)35-10-18(33)32-16-7-14(22(24,25)26)6-15(8-16)23(27,28)29/h2-9,11H,10H2,1H3,(H,32,33).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 527.52 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 2012176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).