ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H24N4O4S — CID 58413269

IUPACethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(C)cc3OCC(=O)N(C)C)c2c1C
InChIInChI=1S/C21H24N4O4S/c1-6-28-21(27)18-13(3)17-19(22-11-23-20(17)30-18)24-14-8-7-12(2)9-15(14)29-10-16(26)25(4)5/h7-9,11H,6,10H2,1-5H3,(H,22,23,24)
InChIKeyDBQIQIIGAHZTJY-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.70
Rot. Bonds7

About ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58413269) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58413269
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(C)cc3OCC(=O)N(C)C)c2c1C
InChIInChI=1S/C21H24N4O4S/c1-6-28-21(27)18-13(3)17-19(22-11-23-20(17)30-18)24-14-8-7-12(2)9-15(14)29-10-16(26)25(4)5/h7-9,11H,6,10H2,1-5H3,(H,22,23,24)
InChIKeyDBQIQIIGAHZTJY-UHFFFAOYSA-N
XLogP3.70
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58413269) is ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(C)cc3OCC(=O)N(C)C)c2c1C.
What is the InChIKey of ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DBQIQIIGAHZTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-6-28-21(27)18-13(3)17-19(22-11-23-20(17)30-18)24-14-8-7-12(2)9-15(14)29-10-16(26)25(4)5/h7-9,11H,6,10H2,1-5H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58413269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).