5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C15H11N3O4S — CID 71604402

IUPAC5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(=O)[nH]3)[nH]c(=O)c12
InChIInChI=1S/C15H11N3O4S/c1-7-11-13(20)17-9(18-14(11)23-12(7)15(21)22)6-5-8-3-2-4-10(19)16-8/h2-6H,1H3,(H,16,19)(H,21,22)(H,17,18,20)/b6-5+
InChIKeyPHOCXPDNUPGHEF-AATRIKPKSA-N
MW329.34 g/mol
LogP1.85
Rot. Bonds3

About 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71604402) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71604402
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(=O)[nH]3)[nH]c(=O)c12
InChIInChI=1S/C15H11N3O4S/c1-7-11-13(20)17-9(18-14(11)23-12(7)15(21)22)6-5-8-3-2-4-10(19)16-8/h2-6H,1H3,(H,16,19)(H,21,22)(H,17,18,20)/b6-5+
InChIKeyPHOCXPDNUPGHEF-AATRIKPKSA-N
XLogP1.85
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71604402) is 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(=O)[nH]3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PHOCXPDNUPGHEF-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-7-11-13(20)17-9(18-14(11)23-12(7)15(21)22)6-5-8-3-2-4-10(19)16-8/h2-6H,1H3,(H,16,19)(H,21,22)(H,17,18,20)/b6-5+.
What are the key properties of 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71604402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).