ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H15F2N3O4S — CID 7012162

IUPACethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c2c1C
InChIInChI=1S/C18H15F2N3O4S/c1-3-27-18(26)15-9(2)14-16(28-15)21-8-23(17(14)25)7-13(24)22-12-5-4-10(19)6-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,22,24)
InChIKeyZCANNNQYMGISOR-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.86
Rot. Bonds5

About ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7012162) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7012162
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Nameethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c2c1C
InChIInChI=1S/C18H15F2N3O4S/c1-3-27-18(26)15-9(2)14-16(28-15)21-8-23(17(14)25)7-13(24)22-12-5-4-10(19)6-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,22,24)
InChIKeyZCANNNQYMGISOR-UHFFFAOYSA-N
XLogP2.86
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7986419
ethyl 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986447
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178924
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 3-[2-(3-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1285762
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 59842864

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 7012162) is ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZCANNNQYMGISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-3-27-18(26)15-9(2)14-16(28-15)21-8-23(17(14)25)7-13(24)22-12-5-4-10(19)6-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7012162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).