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

C26H24ClN5O2S2 — CID 10174889

IUPAC5-chloro-N-[(3R)-2-oxothiolan-3-yl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C26H24ClN5O2S2/c27-20-13-17(24(33)29-21-11-12-36-25(21)34)14-28-23(20)31-32-26(35)30-22-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)22/h1-8,13-14,21-22H,9-12H2,(H,28,31)(H,29,33)(H2,30,32,35)/t21-/m1/s1
InChIKeyQHTIJPZGCDOUMU-OAQYLSRUSA-N
MW538.10 g/mol
LogP4.18
Rot. Bonds5

About 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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-[(3R)-2-oxothiolan-3-yl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (PubChem CID 10174889) has the molecular formula C26H24ClN5O2S2 and a molecular weight of 538.10 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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-[(3R)-2-oxothiolan-3-yl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
PubChem CID10174889
Molecular FormulaC26H24ClN5O2S2
Molecular Weight538.10 g/mol
Exact Mass537.11
IUPAC Name5-chloro-N-[(3R)-2-oxothiolan-3-yl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
InChIInChI=1S/C26H24ClN5O2S2/c27-20-13-17(24(33)29-21-11-12-36-25(21)34)14-28-23(20)31-32-26(35)30-22-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)22/h1-8,13-14,21-22H,9-12H2,(H,28,31)(H,29,33)(H2,30,32,35)/t21-/m1/s1
InChIKeyQHTIJPZGCDOUMU-OAQYLSRUSA-N
XLogP4.18
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.10
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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-[(3R)-2-oxothiolan-3-yl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (CID 10174889) is 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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-[(3R)-2-oxothiolan-3-yl]-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-[(3R)-2-oxothiolan-3-yl]-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(N[C@@H]1CCSC1=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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 QHTIJPZGCDOUMU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24ClN5O2S2/c27-20-13-17(24(33)29-21-11-12-36-25(21)34)14-28-23(20)31-32-26(35)30-22-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)22/h1-8,13-14,21-22H,9-12H2,(H,28,31)(H,29,33)(H2,30,32,35)/t21-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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-[(3R)-2-oxothiolan-3-yl]-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 538.10 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-2-oxothiolan-3-yl]-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 10174889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).