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

C7H2Br2N2O3S — CID 59298470

IUPAC5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2sc(Br)c(Br)c2c(=O)[nH]1
InChIInChI=1S/C7H2Br2N2O3S/c8-2-1-5(12)10-4(7(13)14)11-6(1)15-3(2)9/h(H,13,14)(H,10,11,12)
InChIKeySGWVPRLNYGUHNR-UHFFFAOYSA-N
MW353.98 g/mol
LogP2.21
Rot. Bonds1

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

5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 59298470) has the molecular formula C7H2Br2N2O3S and a molecular weight of 353.98 g/mol. Its IUPAC name is 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID59298470
Molecular FormulaC7H2Br2N2O3S
Molecular Weight353.98 g/mol
Exact Mass351.82
IUPAC Name5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2sc(Br)c(Br)c2c(=O)[nH]1
InChIInChI=1S/C7H2Br2N2O3S/c8-2-1-5(12)10-4(7(13)14)11-6(1)15-3(2)9/h(H,13,14)(H,10,11,12)
InChIKeySGWVPRLNYGUHNR-UHFFFAOYSA-N
XLogP2.21
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.98
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 70297669
5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 143679465
5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
(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
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
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298588
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298464
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 141129854
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 69378662

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 59298470) is 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2sc(Br)c(Br)c2c(=O)[nH]1.
What is the InChIKey of 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is SGWVPRLNYGUHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2N2O3S/c8-2-1-5(12)10-4(7(13)14)11-6(1)15-3(2)9/h(H,13,14)(H,10,11,12).
What are the key properties of 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 353.98 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 59298470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).