5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide

C28H23ClFN5OS — CID 10174828

IUPAC5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C28H23ClFN5OS/c29-24-14-19(27(36)32-21-9-5-8-20(30)15-21)16-31-26(24)34-35-28(37)33-25-22-10-3-1-6-17(22)12-13-18-7-2-4-11-23(18)25/h1-11,14-16,25H,12-13H2,(H,31,34)(H,32,36)(H2,33,35,37)
InChIKeyBCHQTZITTSVLBY-UHFFFAOYSA-N
MW532.04 g/mol
LogP5.81
Rot. Bonds5

About 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide

5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (PubChem CID 10174828) has the molecular formula C28H23ClFN5OS and a molecular weight of 532.04 g/mol. Its IUPAC name is 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
PubChem CID10174828
Molecular FormulaC28H23ClFN5OS
Molecular Weight532.04 g/mol
Exact Mass531.13
IUPAC Name5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C28H23ClFN5OS/c29-24-14-19(27(36)32-21-9-5-8-20(30)15-21)16-31-26(24)34-35-28(37)33-25-22-10-3-1-6-17(22)12-13-18-7-2-4-11-23(18)25/h1-11,14-16,25H,12-13H2,(H,31,34)(H,32,36)(H2,33,35,37)
InChIKeyBCHQTZITTSVLBY-UHFFFAOYSA-N
XLogP5.81
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (CID 10174828) is 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is O=C(Nc1cccc(F)c1)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.
What is the InChIKey of 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
The InChIKey is BCHQTZITTSVLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5OS/c29-24-14-19(27(36)32-21-9-5-8-20(30)15-21)16-31-26(24)34-35-28(37)33-25-22-10-3-1-6-17(22)12-13-18-7-2-4-11-23(18)25/h1-11,14-16,25H,12-13H2,(H,31,34)(H,32,36)(H2,33,35,37).
What are the key properties of 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 5.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-fluorophenyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is sourced from PubChem (CID 10174828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).