(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid

C9H6ClN3O2S — CID 165156645

IUPAC(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid
SMILES[H]/N=C(\OC(=O)S)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C9H6ClN3O2S/c10-5-1-2-12-8-6(5)4(3-13-8)7(11)15-9(14)16/h1-3,11H,(H,12,13)(H,14,16)/b11-7-
InChIKeyJQSRHAZVNYORJB-XFFZJAGNSA-N
MW255.69 g/mol
LogP2.61
Rot. Bonds1

About (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid

(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid (PubChem CID 165156645) has the molecular formula C9H6ClN3O2S and a molecular weight of 255.69 g/mol. Its IUPAC name is (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid.

Molecular Properties

Compound Name(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid
PubChem CID165156645
Molecular FormulaC9H6ClN3O2S
Molecular Weight255.69 g/mol
Exact Mass254.99
IUPAC Name(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid
SMILES[H]/N=C(\OC(=O)S)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C9H6ClN3O2S/c10-5-1-2-12-8-6(5)4(3-13-8)7(11)15-9(14)16/h1-3,11H,(H,12,13)(H,14,16)/b11-7-
InChIKeyJQSRHAZVNYORJB-XFFZJAGNSA-N
XLogP2.61
TPSA78.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid?
The IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid (CID 165156645) is (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid.
What is the SMILES notation for (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid?
The canonical SMILES for (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid is [H]/N=C(\OC(=O)S)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid?
The InChIKey is JQSRHAZVNYORJB-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H6ClN3O2S/c10-5-1-2-12-8-6(5)4(3-13-8)7(11)15-9(14)16/h1-3,11H,(H,12,13)(H,14,16)/b11-7-.
What are the key properties of (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid?
(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid has a molecular weight of 255.69 g/mol, XLogP of 2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboximidoyl)oxymethanethioic S-acid is sourced from PubChem (CID 165156645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).