2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide

C21H18BrN3OS — CID 23093912

IUPAC2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)c1cccnc1SCc1ccnc(Br)c1
InChIInChI=1S/C21H18BrN3OS/c22-19-11-14(8-10-23-19)13-27-21-18(5-2-9-24-21)20(26)25-17-7-6-15-3-1-4-16(15)12-17/h2,5-12H,1,3-4,13H2,(H,25,26)
InChIKeyKNWAMTRWHWJMHY-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.27
Rot. Bonds5

About 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide

2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide (PubChem CID 23093912) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
PubChem CID23093912
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)c1cccnc1SCc1ccnc(Br)c1
InChIInChI=1S/C21H18BrN3OS/c22-19-11-14(8-10-23-19)13-27-21-18(5-2-9-24-21)20(26)25-17-7-6-15-3-1-4-16(15)12-17/h2,5-12H,1,3-4,13H2,(H,25,26)
InChIKeyKNWAMTRWHWJMHY-UHFFFAOYSA-N
XLogP5.27
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide (CID 23093912) is 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)CCC2)c1cccnc1SCc1ccnc(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide?
The InChIKey is KNWAMTRWHWJMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c22-19-11-14(8-10-23-19)13-27-21-18(5-2-9-24-21)20(26)25-17-7-6-15-3-1-4-16(15)12-17/h2,5-12H,1,3-4,13H2,(H,25,26).
What are the key properties of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide?
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 23093912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).