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

C19H15ClF3N3O4S — CID 1178924

IUPACethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C
InChIInChI=1S/C19H15ClF3N3O4S/c1-3-30-18(29)15-9(2)14-16(31-15)24-8-26(17(14)28)7-13(27)25-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,25,27)
InChIKeyZKCKUVKJNYHNKI-UHFFFAOYSA-N
MW473.86 g/mol
LogP4.25
Rot. Bonds5

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

ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1178924) has the molecular formula C19H15ClF3N3O4S and a molecular weight of 473.86 g/mol. Its IUPAC name is ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1178924
Molecular FormulaC19H15ClF3N3O4S
Molecular Weight473.86 g/mol
Exact Mass473.04
IUPAC Nameethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C
InChIInChI=1S/C19H15ClF3N3O4S/c1-3-30-18(29)15-9(2)14-16(31-15)24-8-26(17(14)28)7-13(27)25-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,25,27)
InChIKeyZKCKUVKJNYHNKI-UHFFFAOYSA-N
XLogP4.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
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-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7012162
ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7986419
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
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-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7732086
2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44640290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1178924) is ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZKCKUVKJNYHNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4S/c1-3-30-18(29)15-9(2)14-16(31-15)24-8-26(17(14)28)7-13(27)25-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,25,27).
What are the key properties of ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 473.86 g/mol, XLogP of 4.25, 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-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1178924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).