3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide

C19H15ClN2OS — CID 10360816

IUPAC3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide
SMILESO=C(Nc1ccccc1)c1ccnc(Cl)c1SCc1ccccc1
InChIInChI=1S/C19H15ClN2OS/c20-18-17(24-13-14-7-3-1-4-8-14)16(11-12-21-18)19(23)22-15-9-5-2-6-10-15/h1-12H,13H2,(H,22,23)
InChIKeyJBBUVALKYXVGFA-UHFFFAOYSA-N
MW354.86 g/mol
LogP5.28
Rot. Bonds5

About 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide

3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide (PubChem CID 10360816) has the molecular formula C19H15ClN2OS and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide
PubChem CID10360816
Molecular FormulaC19H15ClN2OS
Molecular Weight354.86 g/mol
Exact Mass354.06
IUPAC Name3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide
SMILESO=C(Nc1ccccc1)c1ccnc(Cl)c1SCc1ccccc1
InChIInChI=1S/C19H15ClN2OS/c20-18-17(24-13-14-7-3-1-4-8-14)16(11-12-21-18)19(23)22-15-9-5-2-6-10-15/h1-12H,13H2,(H,22,23)
InChIKeyJBBUVALKYXVGFA-UHFFFAOYSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide?
The IUPAC name of 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide (CID 10360816) is 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide.
What is the SMILES notation for 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide?
The canonical SMILES for 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide is O=C(Nc1ccccc1)c1ccnc(Cl)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide?
The InChIKey is JBBUVALKYXVGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2OS/c20-18-17(24-13-14-7-3-1-4-8-14)16(11-12-21-18)19(23)22-15-9-5-2-6-10-15/h1-12H,13H2,(H,22,23).
What are the key properties of 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide?
3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide has a molecular weight of 354.86 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-chloro-N-phenylpyridine-4-carboxamide is sourced from PubChem (CID 10360816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).