3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid

C11H10N2O3S — CID 77005789

IUPAC3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C11H10N2O3S/c1-7(4-9(14)15)5-13-6-12-8-2-3-17-10(8)11(13)16/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyDZIOWGJMCVWXLI-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.49
Rot. Bonds3

About 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid

3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid (PubChem CID 77005789) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
PubChem CID77005789
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C11H10N2O3S/c1-7(4-9(14)15)5-13-6-12-8-2-3-17-10(8)11(13)16/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyDZIOWGJMCVWXLI-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-3-phenylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 62023205
3-hexylthieno[3,2-d]pyrimidin-4-one
CID 115582354
3-nonylthieno[3,2-d]pyrimidin-4-one
CID 115582352
butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
CID 54940897
N-cyclopropyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 33277929
3-[2-(2-fluorophenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 33278023
3-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
CID 51280170
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 60700955
tert-butyl 3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoate
CID 113222482
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 30090006
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 17485513
3-(4-methylpentyl)thieno[3,2-d]pyrimidin-4-one
CID 116620736

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid (CID 77005789) is 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1cnc2ccsc2c1=O.
What is the InChIKey of 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid?
The InChIKey is DZIOWGJMCVWXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7(4-9(14)15)5-13-6-12-8-2-3-17-10(8)11(13)16/h2-4,6H,5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid?
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid has a molecular weight of 250.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid is sourced from PubChem (CID 77005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).