N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide

C27H20BrN3OS — CID 23804214

IUPACN-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)Nc1ccccc1Br
InChIInChI=1S/C27H20BrN3OS/c28-23-13-7-8-14-24(23)30-26(32)15-16-33-27-22(18-29)21(19-9-3-1-4-10-19)17-25(31-27)20-11-5-2-6-12-20/h1-14,17H,15-16H2,(H,30,32)
InChIKeyXGVXMSXQTZGDLZ-UHFFFAOYSA-N
MW514.45 g/mol
LogP7.17
Rot. Bonds7

About N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide

N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 23804214) has the molecular formula C27H20BrN3OS and a molecular weight of 514.45 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID23804214
Molecular FormulaC27H20BrN3OS
Molecular Weight514.45 g/mol
Exact Mass513.05
IUPAC NameN-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)Nc1ccccc1Br
InChIInChI=1S/C27H20BrN3OS/c28-23-13-7-8-14-24(23)30-26(32)15-16-33-27-22(18-29)21(19-9-3-1-4-10-19)17-25(31-27)20-11-5-2-6-12-20/h1-14,17H,15-16H2,(H,30,32)
InChIKeyXGVXMSXQTZGDLZ-UHFFFAOYSA-N
XLogP7.17
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide (CID 23804214) is N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is XGVXMSXQTZGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3OS/c28-23-13-7-8-14-24(23)30-26(32)15-16-33-27-22(18-29)21(19-9-3-1-4-10-19)17-25(31-27)20-11-5-2-6-12-20/h1-14,17H,15-16H2,(H,30,32).
What are the key properties of N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide?
N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 514.45 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 23804214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).