2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid

C10H8N2O5S — CID 59652388

IUPAC2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1nc2scc(C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C10H8N2O5S/c1-2-17-10(16)6-11-7(13)5-4(9(14)15)3-18-8(5)12-6/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyHYJJAMGFTQTWKD-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.86
Rot. Bonds3

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

2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 59652388) has the molecular formula C10H8N2O5S and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID59652388
Molecular FormulaC10H8N2O5S
Molecular Weight268.25 g/mol
Exact Mass268.02
IUPAC Name2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1nc2scc(C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C10H8N2O5S/c1-2-17-10(16)6-11-7(13)5-4(9(14)15)3-18-8(5)12-6/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyHYJJAMGFTQTWKD-UHFFFAOYSA-N
XLogP0.86
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
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-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652216
2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82316490
ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 154766717
ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 69248418
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
CID 70299653
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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid (CID 59652388) is 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid is CCOC(=O)c1nc2scc(C(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is HYJJAMGFTQTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5S/c1-2-17-10(16)6-11-7(13)5-4(9(14)15)3-18-8(5)12-6/h3H,2H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 268.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59652388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).