1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

C17H14N4O6S — CID 44823626

IUPAC1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3cccc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C17H14N4O6S/c1-27-6-5-20-14-13(15(22)19-17(20)28)11(16(23)24)8-12(18-14)9-3-2-4-10(7-9)21(25)26/h2-4,7-8H,5-6H2,1H3,(H,23,24)(H,19,22,28)
InChIKeyWZPQOJKAYJCZPZ-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.37
Rot. Bonds6

About 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 44823626) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID44823626
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3cccc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C17H14N4O6S/c1-27-6-5-20-14-13(15(22)19-17(20)28)11(16(23)24)8-12(18-14)9-3-2-4-10(7-9)21(25)26/h2-4,7-8H,5-6H2,1H3,(H,23,24)(H,19,22,28)
InChIKeyWZPQOJKAYJCZPZ-UHFFFAOYSA-N
XLogP2.37
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 44823626) is 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is COCCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3cccc([N+](=O)[O-])c3)nc21.
What is the InChIKey of 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is WZPQOJKAYJCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-27-6-5-20-14-13(15(22)19-17(20)28)11(16(23)24)8-12(18-14)9-3-2-4-10(7-9)21(25)26/h2-4,7-8H,5-6H2,1H3,(H,23,24)(H,19,22,28).
What are the key properties of 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 402.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 44823626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).