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

C10H10N2O4S — CID 58103676

IUPACethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(CO)c2c(=O)[nH]1
InChIInChI=1S/C10H10N2O4S/c1-2-16-10(15)7-11-8(14)6-5(3-13)4-17-9(6)12-7/h4,13H,2-3H2,1H3,(H,11,12,14)
InChIKeyQVKXGZIJSAAJOS-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.65
Rot. Bonds3

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

ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 58103676) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID58103676
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Nameethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(CO)c2c(=O)[nH]1
InChIInChI=1S/C10H10N2O4S/c1-2-16-10(15)7-11-8(14)6-5(3-13)4-17-9(6)12-7/h4,13H,2-3H2,1H3,(H,11,12,14)
InChIKeyQVKXGZIJSAAJOS-UHFFFAOYSA-N
XLogP0.65
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652216
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652342
ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 69248418
ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
CID 70299653
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
CID 59298245
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 5-methyl-4-oxo-6-pentyl-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13194302

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 58103676) is ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2scc(CO)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is QVKXGZIJSAAJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-2-16-10(15)7-11-8(14)6-5(3-13)4-17-9(6)12-7/h4,13H,2-3H2,1H3,(H,11,12,14).
What are the key properties of ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 254.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 58103676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).