5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

C11H12N2O3S — CID 143679465

IUPAC5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESCCc1sc2nc(C(=O)O)[nH]c(=O)c2c1CC
InChIInChI=1S/C11H12N2O3S/c1-3-5-6(4-2)17-10-7(5)9(14)12-8(13-10)11(15)16/h3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyYMWAECVBDMJDRM-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.81
Rot. Bonds3

About 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 143679465) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID143679465
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESCCc1sc2nc(C(=O)O)[nH]c(=O)c2c1CC
InChIInChI=1S/C11H12N2O3S/c1-3-5-6(4-2)17-10-7(5)9(14)12-8(13-10)11(15)16/h3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyYMWAECVBDMJDRM-UHFFFAOYSA-N
XLogP1.81
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 82097101
5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298470
2,6-diethyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 57164201
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
2-amino-5-ethyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055580
ethyl 5-methyl-4-oxo-6-pentyl-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13194302
2-cyclopropyl-5-ethyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47069385
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13121508
tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate
CID 159635460
13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid
CID 59379503
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 143679465) is 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is CCc1sc2nc(C(=O)O)[nH]c(=O)c2c1CC.
What is the InChIKey of 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is YMWAECVBDMJDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-3-5-6(4-2)17-10-7(5)9(14)12-8(13-10)11(15)16/h3-4H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 143679465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).