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

C19H19N3O4S — CID 7284191

IUPACethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C)c3)c(=O)c2c1C
InChIInChI=1S/C19H19N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,21,23)
InChIKeyAPCBYULXXWTJFZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.89
Rot. Bonds5

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

ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7284191) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7284191
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C)c3)c(=O)c2c1C
InChIInChI=1S/C19H19N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,21,23)
InChIKeyAPCBYULXXWTJFZ-UHFFFAOYSA-N
XLogP2.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 7284191) is ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is APCBYULXXWTJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[2-(3-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7284191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).