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

C18H18N2O4S — CID 2106366

IUPACethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3ccccc3OC)[nH]c(=O)c2c1C
InChIInChI=1S/C18H18N2O4S/c1-4-24-18(22)15-10(2)14-16(21)19-13(20-17(14)25-15)9-11-7-5-6-8-12(11)23-3/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyVKGRSDPDBWDXNJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.07
Rot. Bonds5

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

ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2106366) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2106366
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3ccccc3OC)[nH]c(=O)c2c1C
InChIInChI=1S/C18H18N2O4S/c1-4-24-18(22)15-10(2)14-16(21)19-13(20-17(14)25-15)9-11-7-5-6-8-12(11)23-3/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyVKGRSDPDBWDXNJ-UHFFFAOYSA-N
XLogP3.07
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2106366) is ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3ccccc3OC)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VKGRSDPDBWDXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-4-24-18(22)15-10(2)14-16(21)19-13(20-17(14)25-15)9-11-7-5-6-8-12(11)23-3/h5-8H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2106366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).