4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid

C12H9N3O4S2 — CID 66439315

IUPAC4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid
SMILESCc1cc(=O)n2nc(COc3csc(C(=O)O)c3)sc2n1
InChIInChI=1S/C12H9N3O4S2/c1-6-2-10(16)15-12(13-6)21-9(14-15)4-19-7-3-8(11(17)18)20-5-7/h2-3,5H,4H2,1H3,(H,17,18)
InChIKeyVEJJNUNQYCGBHT-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.80
Rot. Bonds4

About 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid

4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid (PubChem CID 66439315) has the molecular formula C12H9N3O4S2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid
PubChem CID66439315
Molecular FormulaC12H9N3O4S2
Molecular Weight323.36 g/mol
Exact Mass323.00
IUPAC Name4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid
SMILESCc1cc(=O)n2nc(COc3csc(C(=O)O)c3)sc2n1
InChIInChI=1S/C12H9N3O4S2/c1-6-2-10(16)15-12(13-6)21-9(14-15)4-19-7-3-8(11(17)18)20-5-7/h2-3,5H,4H2,1H3,(H,17,18)
InChIKeyVEJJNUNQYCGBHT-UHFFFAOYSA-N
XLogP1.80
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid with MolForge

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Related Compounds

2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
CID 75539412
4-[(2-methylquinolin-4-yl)methoxy]thiophene-2-carboxylic acid
CID 79234546
7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 127294708
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid
CID 66439304
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
CID 9060795
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8735654
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
CID 8737378
2-(azocan-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9460630
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropoxy)benzoate
CID 8957849
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 8552238
4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 66438656
(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194491

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid (CID 66439315) is 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid is Cc1cc(=O)n2nc(COc3csc(C(=O)O)c3)sc2n1.
What is the InChIKey of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is VEJJNUNQYCGBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S2/c1-6-2-10(16)15-12(13-6)21-9(14-15)4-19-7-3-8(11(17)18)20-5-7/h2-3,5H,4H2,1H3,(H,17,18).
What are the key properties of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid?
4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66439315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).