5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H11F3N3O4S2- — CID 2141789

IUPAC5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C17H12F3N3O4S2/c1-7-11-13(25)22-16(23-14(11)29-12(7)15(26)27)28-6-10(24)21-9-5-3-2-4-8(9)17(18,19)20/h2-5H,6H2,1H3,(H,21,24)(H,26,27)(H,22,23,25)/p-1
InChIKeyFGVWPOPWKFQXNV-UHFFFAOYSA-M
MW442.42 g/mol
LogP2.41
Rot. Bonds5

About 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate

5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2141789) has the molecular formula C17H11F3N3O4S2- and a molecular weight of 442.42 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2141789
Molecular FormulaC17H11F3N3O4S2-
Molecular Weight442.42 g/mol
Exact Mass442.01
IUPAC Name5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C17H12F3N3O4S2/c1-7-11-13(25)22-16(23-14(11)29-12(7)15(26)27)28-6-10(24)21-9-5-3-2-4-8(9)17(18,19)20/h2-5H,6H2,1H3,(H,21,24)(H,26,27)(H,22,23,25)/p-1
InChIKeyFGVWPOPWKFQXNV-UHFFFAOYSA-M
XLogP2.41
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2141789) is 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)[O-])sc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FGVWPOPWKFQXNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F3N3O4S2/c1-7-11-13(25)22-16(23-14(11)29-12(7)15(26)27)28-6-10(24)21-9-5-3-2-4-8(9)17(18,19)20/h2-5H,6H2,1H3,(H,21,24)(H,26,27)(H,22,23,25)/p-1.
What are the key properties of 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2141789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).