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

C19H14ClN3OS — CID 175166307

IUPACS-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate
SMILESN#Cc1ccc(-c2cnccc2SC(=O)C2CCC2)c2cc(Cl)cn12
InChIInChI=1S/C19H14ClN3OS/c20-13-8-17-15(5-4-14(9-21)23(17)11-13)16-10-22-7-6-18(16)25-19(24)12-2-1-3-12/h4-8,10-12H,1-3H2
InChIKeyAEFCBUUQDKRXQD-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.95
Rot. Bonds3

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

S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate (PubChem CID 175166307) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate.

Molecular Properties

Compound NameS-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate
PubChem CID175166307
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC NameS-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate
SMILESN#Cc1ccc(-c2cnccc2SC(=O)C2CCC2)c2cc(Cl)cn12
InChIInChI=1S/C19H14ClN3OS/c20-13-8-17-15(5-4-14(9-21)23(17)11-13)16-10-22-7-6-18(16)25-19(24)12-2-1-3-12/h4-8,10-12H,1-3H2
InChIKeyAEFCBUUQDKRXQD-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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Related Compounds

S-[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl] cyclobutanecarbothioate
CID 175156957
2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 130176368
[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
CID 152709778
5-(4-cyclobutylsulfanyl-3-pyridinyl)-2-methylindolizine-8-carbonitrile
CID 151228218
[4-(3-chloro-4-pyridinyl)phenyl]-cyclobutylmethanone
CID 166274987
1-(cyclopropanecarbonyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 162652251
(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile
CID 122526049
5-(4-tert-butylsulfanyl-3-pyridinyl)indolizine-2,8-dicarbonitrile
CID 166958634
1-(cyclopropanecarbonyl)pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 162653838
3-(2,4-dichlorophenyl)pyridine-4-carbonitrile
CID 133095084
2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
CID 131036257
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
CID 115538455

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate?
The IUPAC name of S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate (CID 175166307) is S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate.
What is the SMILES notation for S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate?
The canonical SMILES for S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate is N#Cc1ccc(-c2cnccc2SC(=O)C2CCC2)c2cc(Cl)cn12.
What is the InChIKey of S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate?
The InChIKey is AEFCBUUQDKRXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c20-13-8-17-15(5-4-14(9-21)23(17)11-13)16-10-22-7-6-18(16)25-19(24)12-2-1-3-12/h4-8,10-12H,1-3H2.
What are the key properties of S-[3-(2-chloro-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate?
S-[3-(2-chloro-5-cyanoindolizin-8-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-5-cyanoindolizin-8-yl)-4-pyridinyl] cyclobutanecarbothioate is sourced from PubChem (CID 175166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).