S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate

C19H14ClN3OS — CID 175156957

IUPACS-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate
SMILESN#Cc1ccc(-c2cnccc2SC(=O)C2CCC2)n2cc(Cl)cc12
InChIInChI=1S/C19H14ClN3OS/c20-14-8-17-13(9-21)4-5-16(23(17)11-14)15-10-22-7-6-18(15)25-19(24)12-2-1-3-12/h4-8,10-12H,1-3H2
InChIKeyOBFADDSZAHYTTR-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.95
Rot. Bonds3

About S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate

S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate (PubChem CID 175156957) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate.

Molecular Properties

Compound NameS-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate
PubChem CID175156957
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC NameS-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate
SMILESN#Cc1ccc(-c2cnccc2SC(=O)C2CCC2)n2cc(Cl)cc12
InChIInChI=1S/C19H14ClN3OS/c20-14-8-17-13(9-21)4-5-16(23(17)11-14)15-10-22-7-6-18(15)25-19(24)12-2-1-3-12/h4-8,10-12H,1-3H2
InChIKeyOBFADDSZAHYTTR-UHFFFAOYSA-N
XLogP4.95
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate?
The IUPAC name of S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate (CID 175156957) is S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate.
What is the SMILES notation for S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate?
The canonical SMILES for S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate is N#Cc1ccc(-c2cnccc2SC(=O)C2CCC2)n2cc(Cl)cc12.
What is the InChIKey of S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate?
The InChIKey is OBFADDSZAHYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c20-14-8-17-13(9-21)4-5-16(23(17)11-14)15-10-22-7-6-18(15)25-19(24)12-2-1-3-12/h4-8,10-12H,1-3H2.
What are the key properties of S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate?
S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate has a molecular weight of 367.86 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate is sourced from PubChem (CID 175156957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).