4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

C15H12N2O4S — CID 69378662

IUPAC4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2scc(COCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O4S/c18-13-11-10(7-21-6-9-4-2-1-3-5-9)8-22-14(11)17-12(16-13)15(19)20/h1-5,8H,6-7H2,(H,19,20)(H,16,17,18)
InChIKeyQQPQPEVNIAIYIT-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.40
Rot. Bonds5

About 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 69378662) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID69378662
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2scc(COCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O4S/c18-13-11-10(7-21-6-9-4-2-1-3-5-9)8-22-14(11)17-12(16-13)15(19)20/h1-5,8H,6-7H2,(H,19,20)(H,16,17,18)
InChIKeyQQPQPEVNIAIYIT-UHFFFAOYSA-N
XLogP2.40
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 141129854
ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652216
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 162138382
4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
CID 153179144
2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
CID 70661970
ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652342
ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 157156137
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850999
N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851472
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 69378662) is 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2scc(COCc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is QQPQPEVNIAIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-13-11-10(7-21-6-9-4-2-1-3-5-9)8-22-14(11)17-12(16-13)15(19)20/h1-5,8H,6-7H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 69378662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).