1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide

C15H13N3OS — CID 5328620

IUPAC1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1C(=S)C(C(=O)Nc2ccccc2)c2cccnc21
InChIInChI=1S/C15H13N3OS/c1-18-13-11(8-5-9-16-13)12(15(18)20)14(19)17-10-6-3-2-4-7-10/h2-9,12H,1H3,(H,17,19)
InChIKeyXSWFYMGWWIUBBO-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.58
Rot. Bonds2

About 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide

1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 5328620) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID5328620
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1C(=S)C(C(=O)Nc2ccccc2)c2cccnc21
InChIInChI=1S/C15H13N3OS/c1-18-13-11(8-5-9-16-13)12(15(18)20)14(19)17-10-6-3-2-4-7-10/h2-9,12H,1H3,(H,17,19)
InChIKeyXSWFYMGWWIUBBO-UHFFFAOYSA-N
XLogP2.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 5328620) is 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide is CN1C(=S)C(C(=O)Nc2ccccc2)c2cccnc21.
What is the InChIKey of 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is XSWFYMGWWIUBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-18-13-11(8-5-9-16-13)12(15(18)20)14(19)17-10-6-3-2-4-7-10/h2-9,12H,1H3,(H,17,19).
What are the key properties of 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide?
1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 283.36 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-phenyl-2-sulfanylidene-3H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 5328620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).