3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C14H12N4OS — CID 11818457

IUPAC3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESNC(=O)c1[nH]c2cccnc2c1Sc1ccccc1N
InChIInChI=1S/C14H12N4OS/c15-8-4-1-2-6-10(8)20-13-11-9(5-3-7-17-11)18-12(13)14(16)19/h1-7,18H,15H2,(H2,16,19)
InChIKeyNDWHOVXLAAVAQD-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.40
Rot. Bonds3

About 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 11818457) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID11818457
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESNC(=O)c1[nH]c2cccnc2c1Sc1ccccc1N
InChIInChI=1S/C14H12N4OS/c15-8-4-1-2-6-10(8)20-13-11-9(5-3-7-17-11)18-12(13)14(16)19/h1-7,18H,15H2,(H2,16,19)
InChIKeyNDWHOVXLAAVAQD-UHFFFAOYSA-N
XLogP2.40
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 11818457) is 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is NC(=O)c1[nH]c2cccnc2c1Sc1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is NDWHOVXLAAVAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c15-8-4-1-2-6-10(8)20-13-11-9(5-3-7-17-11)18-12(13)14(16)19/h1-7,18H,15H2,(H2,16,19).
What are the key properties of 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11818457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).