2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H18N2O4S — CID 28868337

IUPAC2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1nc2sc(C(=O)OCCOc3ccccc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H18N2O4S/c1-3-13-19-16(21)14-11(2)15(25-17(14)20-13)18(22)24-10-9-23-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,19,20,21)
InChIKeyNBVYJVNYLFQLCM-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.09
Rot. Bonds6

About 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28868337) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28868337
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1nc2sc(C(=O)OCCOc3ccccc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H18N2O4S/c1-3-13-19-16(21)14-11(2)15(25-17(14)20-13)18(22)24-10-9-23-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,19,20,21)
InChIKeyNBVYJVNYLFQLCM-UHFFFAOYSA-N
XLogP3.09
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28890372
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 5-methyl-4-oxo-2-[(1S)-1-(2-phenoxyacetyl)oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932740
ethyl 5-methyl-2-[(4-methylpyridin-1-ium-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8827175
2-methoxyethyl 5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888962
ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55362386

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28868337) is 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCc1nc2sc(C(=O)OCCOc3ccccc3)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NBVYJVNYLFQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-13-19-16(21)14-11(2)15(25-17(14)20-13)18(22)24-10-9-23-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28868337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).