[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H13F3N4O6S — CID 27989111

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H13F3N4O6S/c1-8-13-15(22-7-24(2)16(13)27)32-14(8)17(28)31-6-12(26)23-10-4-3-9(18(19,20)21)5-11(10)25(29)30/h3-5,7H,6H2,1-2H3,(H,23,26)
InChIKeyRTWHPKDVQHKTLW-UHFFFAOYSA-N
MW470.39 g/mol
LogP3.03
Rot. Bonds5

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27989111) has the molecular formula C18H13F3N4O6S and a molecular weight of 470.39 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID27989111
Molecular FormulaC18H13F3N4O6S
Molecular Weight470.39 g/mol
Exact Mass470.05
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H13F3N4O6S/c1-8-13-15(22-7-24(2)16(13)27)32-14(8)17(28)31-6-12(26)23-10-4-3-9(18(19,20)21)5-11(10)25(29)30/h3-5,7H,6H2,1-2H3,(H,23,26)
InChIKeyRTWHPKDVQHKTLW-UHFFFAOYSA-N
XLogP3.03
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5063823
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 5258411
Ethyl 5-methyl-3-{[(3-methylphenyl)carbamoyl]methyl}-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 7284191
Ethyl 3-{[(2,4-difluorophenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 7012162
ethyl 5-methyl-4-oxo-3-({N-[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-3-hydr othiopheno[2,3-d]pyrimidine-6-carboxylate
CID 1078242
Ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1688835
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16255302
Cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1412601
2-Methylpropyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1680330
2-Methoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1688591
[2-[2-Morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2508181
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583438

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 27989111) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])sc2ncn(C)c(=O)c12.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RTWHPKDVQHKTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O6S/c1-8-13-15(22-7-24(2)16(13)27)32-14(8)17(28)31-6-12(26)23-10-4-3-9(18(19,20)21)5-11(10)25(29)30/h3-5,7H,6H2,1-2H3,(H,23,26).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 470.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27989111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).