6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid

C13H11N3O4S — CID 61304972

IUPAC6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)cn1)NC(=O)c1ccc[nH]1
InChIInChI=1S/C13H11N3O4S/c17-10(16-12(18)9-2-1-5-14-9)7-21-11-4-3-8(6-15-11)13(19)20/h1-6,14H,7H2,(H,19,20)(H,16,17,18)
InChIKeyFLTHBPMWEJNKKC-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.16
Rot. Bonds5

About 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid

6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 61304972) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID61304972
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)cn1)NC(=O)c1ccc[nH]1
InChIInChI=1S/C13H11N3O4S/c17-10(16-12(18)9-2-1-5-14-9)7-21-11-4-3-8(6-15-11)13(19)20/h1-6,14H,7H2,(H,19,20)(H,16,17,18)
InChIKeyFLTHBPMWEJNKKC-UHFFFAOYSA-N
XLogP1.16
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid (CID 61304972) is 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ccc(C(=O)O)cn1)NC(=O)c1ccc[nH]1.
What is the InChIKey of 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is FLTHBPMWEJNKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-10(16-12(18)9-2-1-5-14-9)7-21-11-4-3-8(6-15-11)13(19)20/h1-6,14H,7H2,(H,19,20)(H,16,17,18).
What are the key properties of 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid?
6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).