7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

C17H13N3O5S — CID 44823687

IUPAC7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C17H13N3O5S/c1-2-20-14-13(15(21)19-17(20)26)9(16(22)23)6-10(18-14)8-3-4-11-12(5-8)25-7-24-11/h3-6H,2,7H2,1H3,(H,22,23)(H,19,21,26)
InChIKeyPRQCDYKQHWTGQU-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.57
Rot. Bonds3

About 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 44823687) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID44823687
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C17H13N3O5S/c1-2-20-14-13(15(21)19-17(20)26)9(16(22)23)6-10(18-14)8-3-4-11-12(5-8)25-7-24-11/h3-6H,2,7H2,1H3,(H,22,23)(H,19,21,26)
InChIKeyPRQCDYKQHWTGQU-UHFFFAOYSA-N
XLogP2.57
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 44823687) is 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is CCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is PRQCDYKQHWTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-2-20-14-13(15(21)19-17(20)26)9(16(22)23)6-10(18-14)8-3-4-11-12(5-8)25-7-24-11/h3-6H,2,7H2,1H3,(H,22,23)(H,19,21,26).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 44823687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).