ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21N3O3S — CID 139222308

IUPACethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(N3CCCC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C20H21N3O3S/c1-3-26-19(25)16-13(2)15-17(27-16)21-20(22-11-7-8-12-22)23(18(15)24)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3
InChIKeyLCSFMPJSVFQDQZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.53
Rot. Bonds4

About ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 139222308) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID139222308
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(N3CCCC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C20H21N3O3S/c1-3-26-19(25)16-13(2)15-17(27-16)21-20(22-11-7-8-12-22)23(18(15)24)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3
InChIKeyLCSFMPJSVFQDQZ-UHFFFAOYSA-N
XLogP3.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
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-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate (CID 139222308) is ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(N3CCCC3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LCSFMPJSVFQDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-26-19(25)16-13(2)15-17(27-16)21-20(22-11-7-8-12-22)23(18(15)24)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-3-phenyl-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 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-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 139222308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).