5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid

C19H17N2O6PS — CID 171345831

IUPAC5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N(Cc2ccccc2)C(=O)c2cccs2)c(CP(=O)(O)O)n1
InChIInChI=1S/C19H17N2O6PS/c22-18(17-7-4-10-29-17)21(11-13-5-2-1-3-6-13)16-9-8-14(19(23)24)20-15(16)12-28(25,26)27/h1-10H,11-12H2,(H,23,24)(H2,25,26,27)
InChIKeyDJCPAZVXRABFKX-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.37
Rot. Bonds7

About 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid

5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid (PubChem CID 171345831) has the molecular formula C19H17N2O6PS and a molecular weight of 432.39 g/mol. Its IUPAC name is 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid
PubChem CID171345831
Molecular FormulaC19H17N2O6PS
Molecular Weight432.39 g/mol
Exact Mass432.05
IUPAC Name5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N(Cc2ccccc2)C(=O)c2cccs2)c(CP(=O)(O)O)n1
InChIInChI=1S/C19H17N2O6PS/c22-18(17-7-4-10-29-17)21(11-13-5-2-1-3-6-13)16-9-8-14(19(23)24)20-15(16)12-28(25,26)27/h1-10H,11-12H2,(H,23,24)(H2,25,26,27)
InChIKeyDJCPAZVXRABFKX-UHFFFAOYSA-N
XLogP3.37
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid (CID 171345831) is 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid is O=C(O)c1ccc(N(Cc2ccccc2)C(=O)c2cccs2)c(CP(=O)(O)O)n1.
What is the InChIKey of 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid?
The InChIKey is DJCPAZVXRABFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O6PS/c22-18(17-7-4-10-29-17)21(11-13-5-2-1-3-6-13)16-9-8-14(19(23)24)20-15(16)12-28(25,26)27/h1-10H,11-12H2,(H,23,24)(H2,25,26,27).
What are the key properties of 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid?
5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid has a molecular weight of 432.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 171345831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).