2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid

C19H10N4O6S — CID 57142335

IUPAC2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid
SMILESN#CSc1c(C(=O)O)ccnc1-c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C19H10N4O6S/c20-8-30-16-11(19(28)29)2-4-22-15(16)14-7-10(18(26)27)6-13(23-14)12-5-9(17(24)25)1-3-21-12/h1-7H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyNKILKEFKMSAXJU-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid

2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid (PubChem CID 57142335) has the molecular formula C19H10N4O6S and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid
PubChem CID57142335
Molecular FormulaC19H10N4O6S
Molecular Weight422.38 g/mol
Exact Mass422.03
IUPAC Name2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid
SMILESN#CSc1c(C(=O)O)ccnc1-c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C19H10N4O6S/c20-8-30-16-11(19(28)29)2-4-22-15(16)14-7-10(18(26)27)6-13(23-14)12-5-9(17(24)25)1-3-21-12/h1-7H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyNKILKEFKMSAXJU-UHFFFAOYSA-N
XLogP2.87
TPSA174.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145151404
bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))
CID 173170492
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid
CID 58788780
2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-ethyl-2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine
CID 160626677
azanium 2-(4-carboxy-2-pyridinyl)quinoline-4-carboxylic acid
CID 101438368
2-(4-carboxy-2-pyridinyl)-3-naphthalen-2-ylpyridine-4-carboxylic acid
CID 21259147
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium
CID 59748498

Frequently Asked Questions

What is the IUPAC name of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid?
The IUPAC name of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid (CID 57142335) is 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid is N#CSc1c(C(=O)O)ccnc1-c1cc(C(=O)O)cc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid?
The InChIKey is NKILKEFKMSAXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N4O6S/c20-8-30-16-11(19(28)29)2-4-22-15(16)14-7-10(18(26)27)6-13(23-14)12-5-9(17(24)25)1-3-21-12/h1-7H,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid?
2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid has a molecular weight of 422.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-3-thiocyanatopyridine-4-carboxylic acid is sourced from PubChem (CID 57142335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).