S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate

C30H29ClN2O2S — CID 22621924

IUPACS-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate
SMILESCC(=O)SCC(C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1
InChIInChI=1S/C30H29ClN2O2S/c1-20(34)36-19-27(21-6-3-2-4-7-21)30(35)33-16-13-22(14-17-33)28-26-12-11-25(31)18-24(26)10-9-23-8-5-15-32-29(23)28/h2-8,11-12,15,18,27H,9-10,13-14,16-17,19H2,1H3
InChIKeyWCIROPMVRHDHAG-UHFFFAOYSA-N
MW517.09 g/mol
LogP6.32
Rot. Bonds4

About S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate

S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate (PubChem CID 22621924) has the molecular formula C30H29ClN2O2S and a molecular weight of 517.09 g/mol. Its IUPAC name is S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate
PubChem CID22621924
Molecular FormulaC30H29ClN2O2S
Molecular Weight517.09 g/mol
Exact Mass516.16
IUPAC NameS-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate
SMILESCC(=O)SCC(C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1
InChIInChI=1S/C30H29ClN2O2S/c1-20(34)36-19-27(21-6-3-2-4-7-21)30(35)33-16-13-22(14-17-33)28-26-12-11-25(31)18-24(26)10-9-23-8-5-15-32-29(23)28/h2-8,11-12,15,18,27H,9-10,13-14,16-17,19H2,1H3
InChIKeyWCIROPMVRHDHAG-UHFFFAOYSA-N
XLogP6.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.09
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate?
The IUPAC name of S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate (CID 22621924) is S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate?
The canonical SMILES for S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate is CC(=O)SCC(C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1.
What is the InChIKey of S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate?
The InChIKey is WCIROPMVRHDHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O2S/c1-20(34)36-19-27(21-6-3-2-4-7-21)30(35)33-16-13-22(14-17-33)28-26-12-11-25(31)18-24(26)10-9-23-8-5-15-32-29(23)28/h2-8,11-12,15,18,27H,9-10,13-14,16-17,19H2,1H3.
What are the key properties of S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate?
S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate has a molecular weight of 517.09 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-oxo-2-phenylpropyl] ethanethioate is sourced from PubChem (CID 22621924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).