S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate

C29H21NO2S2 — CID 23660547

IUPACS-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate
SMILESO=C(Sc1c(SCc2ccccc2)c(C(=O)c2ccccc2)n2ccccc12)c1ccccc1
InChIInChI=1S/C29H21NO2S2/c31-26(22-14-6-2-7-15-22)25-28(33-20-21-12-4-1-5-13-21)27(24-18-10-11-19-30(24)25)34-29(32)23-16-8-3-9-17-23/h1-19H,20H2
InChIKeyYQKOBIDGASJAEU-UHFFFAOYSA-N
MW479.63 g/mol
LogP7.40
Rot. Bonds7

About S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate

S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate (PubChem CID 23660547) has the molecular formula C29H21NO2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate
PubChem CID23660547
Molecular FormulaC29H21NO2S2
Molecular Weight479.63 g/mol
Exact Mass479.10
IUPAC NameS-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate
SMILESO=C(Sc1c(SCc2ccccc2)c(C(=O)c2ccccc2)n2ccccc12)c1ccccc1
InChIInChI=1S/C29H21NO2S2/c31-26(22-14-6-2-7-15-22)25-28(33-20-21-12-4-1-5-13-21)27(24-18-10-11-19-30(24)25)34-29(32)23-16-8-3-9-17-23/h1-19H,20H2
InChIKeyYQKOBIDGASJAEU-UHFFFAOYSA-N
XLogP7.40
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 57.40
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-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate?
The IUPAC name of S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate (CID 23660547) is S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate.
What is the SMILES notation for S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate?
The canonical SMILES for S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate is O=C(Sc1c(SCc2ccccc2)c(C(=O)c2ccccc2)n2ccccc12)c1ccccc1.
What is the InChIKey of S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate?
The InChIKey is YQKOBIDGASJAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO2S2/c31-26(22-14-6-2-7-15-22)25-28(33-20-21-12-4-1-5-13-21)27(24-18-10-11-19-30(24)25)34-29(32)23-16-8-3-9-17-23/h1-19H,20H2.
What are the key properties of S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate?
S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate has a molecular weight of 479.63 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-benzoyl-2-benzylsulfanylindolizin-1-yl) benzenecarbothioate is sourced from PubChem (CID 23660547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).