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

C18H16FN3O4S — CID 1078243

IUPACethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C18H16FN3O4S/c1-3-26-18(25)15-10(2)14-16(27-15)20-9-22(17(14)24)8-13(23)21-12-7-5-4-6-11(12)19/h4-7,9H,3,8H2,1-2H3,(H,21,23)
InChIKeyDZNORLMIVACGBN-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.72
Rot. Bonds5

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

ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1078243) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1078243
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Nameethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C18H16FN3O4S/c1-3-26-18(25)15-10(2)14-16(27-15)20-9-22(17(14)24)8-13(23)21-12-7-5-4-6-11(12)19/h4-7,9H,3,8H2,1-2H3,(H,21,23)
InChIKeyDZNORLMIVACGBN-UHFFFAOYSA-N
XLogP2.72
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1078243) is ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DZNORLMIVACGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-3-26-18(25)15-10(2)14-16(27-15)20-9-22(17(14)24)8-13(23)21-12-7-5-4-6-11(12)19/h4-7,9H,3,8H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.72, 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-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1078243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).