ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C19H21N3O3S — CID 90742615

IUPACethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(NC(C)C)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C19H21N3O3S/c1-5-25-18(24)15-12(4)14-16(26-15)21-19(20-11(2)3)22(17(14)23)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3,(H,20,21)
InChIKeyXZXXNUBJWIHMMR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90742615) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90742615
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(NC(C)C)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C19H21N3O3S/c1-5-25-18(24)15-12(4)14-16(26-15)21-19(20-11(2)3)22(17(14)23)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3,(H,20,21)
InChIKeyXZXXNUBJWIHMMR-UHFFFAOYSA-N
XLogP3.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 90742615) is ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(NC(C)C)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XZXXNUBJWIHMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-5-25-18(24)15-12(4)14-16(26-15)21-19(20-11(2)3)22(17(14)23)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3,(H,20,21).
What are the key properties of ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3-phenyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90742615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).