1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H19NO3S — CID 11501480

IUPAC1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccccc4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H19NO3S/c23-18-16-8-4-5-9-17(16)20(25-18)12-13-22(14-20)19(24)21(10-11-21)26-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyXOTXLNBANZFMAV-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.61
Rot. Bonds3

About 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11501480) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11501480
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccccc4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H19NO3S/c23-18-16-8-4-5-9-17(16)20(25-18)12-13-22(14-20)19(24)21(10-11-21)26-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyXOTXLNBANZFMAV-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11501480) is 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(Sc4ccccc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is XOTXLNBANZFMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c23-18-16-8-4-5-9-17(16)20(25-18)12-13-22(14-20)19(24)21(10-11-21)26-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 365.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11501480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).