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

C19H20N2O3S — CID 22330493

IUPACethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(Cc3ccccc3C)c(=O)c2c1C
InChIInChI=1S/C19H20N2O3S/c1-5-24-19(23)16-12(3)15-17(25-16)20-13(4)21(18(15)22)10-14-9-7-6-8-11(14)2/h6-9H,5,10H2,1-4H3
InChIKeyLOMKJTIRKMKCLP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.61
Rot. Bonds4

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

ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 22330493) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID22330493
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(Cc3ccccc3C)c(=O)c2c1C
InChIInChI=1S/C19H20N2O3S/c1-5-24-19(23)16-12(3)15-17(25-16)20-13(4)21(18(15)22)10-14-9-7-6-8-11(14)2/h6-9H,5,10H2,1-4H3
InChIKeyLOMKJTIRKMKCLP-UHFFFAOYSA-N
XLogP3.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 22330493) is ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)n(Cc3ccccc3C)c(=O)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LOMKJTIRKMKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-5-24-19(23)16-12(3)15-17(25-16)20-13(4)21(18(15)22)10-14-9-7-6-8-11(14)2/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 22330493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).