4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C12H9ClN2O3S2 — CID 79139061

IUPAC4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CSc1csc(C(=O)O)c1)Nc1cccnc1Cl
InChIInChI=1S/C12H9ClN2O3S2/c13-11-8(2-1-3-14-11)15-10(16)6-19-7-4-9(12(17)18)20-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChIKeyGAPZSOSFFFYWIS-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.23
Rot. Bonds5

About 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139061) has the molecular formula C12H9ClN2O3S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139061
Molecular FormulaC12H9ClN2O3S2
Molecular Weight328.80 g/mol
Exact Mass327.97
IUPAC Name4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CSc1csc(C(=O)O)c1)Nc1cccnc1Cl
InChIInChI=1S/C12H9ClN2O3S2/c13-11-8(2-1-3-14-11)15-10(16)6-19-7-4-9(12(17)18)20-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChIKeyGAPZSOSFFFYWIS-UHFFFAOYSA-N
XLogP3.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79139061) is 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is O=C(CSc1csc(C(=O)O)c1)Nc1cccnc1Cl.
What is the InChIKey of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is GAPZSOSFFFYWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S2/c13-11-8(2-1-3-14-11)15-10(16)6-19-7-4-9(12(17)18)20-5-7/h1-5H,6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 328.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).