S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate

C31H36FN3O5S2 — CID 21049020

IUPACS-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate
SMILESCC(CCS(C)(=O)=O)NC(=O)c1cc(OCC2CC(SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C31H36FN3O5S2/c1-21(13-15-42(2,38)39)35-30(36)29-17-27(12-9-23(29)8-5-22-6-10-25(32)11-7-22)40-20-26-16-28(19-34-26)41-31(37)24-4-3-14-33-18-24/h3-4,6-7,9-12,14,17-18,21,26,28,34H,5,8,13,15-16,19-20H2,1-2H3,(H,35,36)
InChIKeyMSALNEBQRPVUOD-UHFFFAOYSA-N
MW613.78 g/mol
LogP4.24
Rot. Bonds13

About S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate

S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate (PubChem CID 21049020) has the molecular formula C31H36FN3O5S2 and a molecular weight of 613.78 g/mol. Its IUPAC name is S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate.

Molecular Properties

Compound NameS-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate
PubChem CID21049020
Molecular FormulaC31H36FN3O5S2
Molecular Weight613.78 g/mol
Exact Mass613.21
IUPAC NameS-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate
SMILESCC(CCS(C)(=O)=O)NC(=O)c1cc(OCC2CC(SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C31H36FN3O5S2/c1-21(13-15-42(2,38)39)35-30(36)29-17-27(12-9-23(29)8-5-22-6-10-25(32)11-7-22)40-20-26-16-28(19-34-26)41-31(37)24-4-3-14-33-18-24/h3-4,6-7,9-12,14,17-18,21,26,28,34H,5,8,13,15-16,19-20H2,1-2H3,(H,35,36)
InChIKeyMSALNEBQRPVUOD-UHFFFAOYSA-N
XLogP4.24
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate?
The IUPAC name of S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate (CID 21049020) is S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate.
What is the SMILES notation for S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate?
The canonical SMILES for S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate is CC(CCS(C)(=O)=O)NC(=O)c1cc(OCC2CC(SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate?
The InChIKey is MSALNEBQRPVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5S2/c1-21(13-15-42(2,38)39)35-30(36)29-17-27(12-9-23(29)8-5-22-6-10-25(32)11-7-22)40-20-26-16-28(19-34-26)41-31(37)24-4-3-14-33-18-24/h3-4,6-7,9-12,14,17-18,21,26,28,34H,5,8,13,15-16,19-20H2,1-2H3,(H,35,36).
What are the key properties of S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate?
S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate has a molecular weight of 613.78 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[[4-[2-(4-fluorophenyl)ethyl]-3-(4-methylsulfonylbutan-2-ylcarbamoyl)phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate is sourced from PubChem (CID 21049020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).