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

C17H12F3N3O4S2 — CID 2141790

IUPAC5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
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)
InChIKeyFGVWPOPWKFQXNV-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.74
Rot. Bonds5

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

5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2141790) has the molecular formula C17H12F3N3O4S2 and a molecular weight of 443.43 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-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2141790
Molecular FormulaC17H12F3N3O4S2
Molecular Weight443.43 g/mol
Exact Mass443.02
IUPAC Name5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
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)
InChIKeyFGVWPOPWKFQXNV-UHFFFAOYSA-N
XLogP3.74
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2141790) is 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid 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-carboxylic acid?
The InChIKey is FGVWPOPWKFQXNV-UHFFFAOYSA-N. 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).
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-carboxylic acid?
5-methyl-4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-carboxylic acid is sourced from PubChem (CID 2141790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).