3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid

C12H10N2O3S2 — CID 43171769

IUPAC3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
SMILESO=C(CSc1ccncc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C12H10N2O3S2/c15-10(7-19-8-1-4-13-5-2-8)14-9-3-6-18-11(9)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyLKTNTDBBLIVCTA-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.57
Rot. Bonds5

About 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid

3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid (PubChem CID 43171769) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
PubChem CID43171769
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
SMILESO=C(CSc1ccncc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C12H10N2O3S2/c15-10(7-19-8-1-4-13-5-2-8)14-9-3-6-18-11(9)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyLKTNTDBBLIVCTA-UHFFFAOYSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid (CID 43171769) is 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid is O=C(CSc1ccncc1)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
The InChIKey is LKTNTDBBLIVCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c15-10(7-19-8-1-4-13-5-2-8)14-9-3-6-18-11(9)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).