5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C20H20F3N3O4S2 — CID 90100562

IUPAC5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C20H20F3N3O4S2/c1-11-14-16(27)25-10-26-18(14)31-15(11)17(28)24-8-7-19(2,3)32(29,30)13-6-4-5-12(9-13)20(21,22)23/h4-6,9-10H,7-8H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyFVCNSLFZJLTOOY-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.68
Rot. Bonds6

About 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 90100562) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID90100562
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC Name5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C20H20F3N3O4S2/c1-11-14-16(27)25-10-26-18(14)31-15(11)17(28)24-8-7-19(2,3)32(29,30)13-6-4-5-12(9-13)20(21,22)23/h4-6,9-10H,7-8H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyFVCNSLFZJLTOOY-UHFFFAOYSA-N
XLogP3.68
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoate
CID 60628973
2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 88932700
4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
CID 88932795
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
5-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 91822683
2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
CID 39164975
N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 106242685
1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
CID 90101230
5-methyl-4-oxo-N-[2-(triazol-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 121499141
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 126433174
N-(1-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 64556977
5-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46978339

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 90100562) is 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)sc2nc[nH]c(=O)c12.
What is the InChIKey of 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FVCNSLFZJLTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-11-14-16(27)25-10-26-18(14)31-15(11)17(28)24-8-7-19(2,3)32(29,30)13-6-4-5-12(9-13)20(21,22)23/h4-6,9-10H,7-8H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 90100562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).