N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H17F3N4O2S2 — CID 135416637

IUPACN-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H17F3N4O2S2/c1-11-5-6-12(2)14(8-11)26-17(30)10-33-21-28-19-18(20(31)29-21)13(22(23,24)25)9-15(27-19)16-4-3-7-32-16/h3-9H,10H2,1-2H3,(H,26,30)(H,27,28,29,31)
InChIKeyQERDMEMGEZDORA-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.41
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135416637) has the molecular formula C22H17F3N4O2S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135416637
Molecular FormulaC22H17F3N4O2S2
Molecular Weight490.53 g/mol
Exact Mass490.07
IUPAC NameN-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H17F3N4O2S2/c1-11-5-6-12(2)14(8-11)26-17(30)10-33-21-28-19-18(20(31)29-21)13(22(23,24)25)9-15(27-19)16-4-3-7-32-16/h3-9H,10H2,1-2H3,(H,26,30)(H,27,28,29,31)
InChIKeyQERDMEMGEZDORA-UHFFFAOYSA-N
XLogP5.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-Sulfanyl-7-(thiophen-2-yl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-ol
CID 5678845
2-[(6-Methyl-2-pyridinyl)amino]-5-phenylthiophene-3-carboxamide
CID 25127138
5-Phenyl-2-[[6-(trifluoromethyl)pyridin-2-yl]amino]thiophene-3-carboxamide
CID 25127784
5-(2,4-Difluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525628
5-(4-Fluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525688
5-(2-Fluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525717
2-[(6-Methylpyridin-2-yl)amino]-5-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 59525728
5-(2,3-Difluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525760
2-[(6-Methylpyridin-2-yl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 59526007
5-(3-Fluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526068
2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2945351
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 17425275

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135416637) is N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QERDMEMGEZDORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S2/c1-11-5-6-12(2)14(8-11)26-17(30)10-33-21-28-19-18(20(31)29-21)13(22(23,24)25)9-15(27-19)16-4-3-7-32-16/h3-9H,10H2,1-2H3,(H,26,30)(H,27,28,29,31).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 490.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135416637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).