(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H22ClNO3S — CID 69176701

IUPAC(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(SCc1ccccc1Cl)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C22H22ClNO3S/c1-21(2,28-13-15-7-3-6-10-18(15)23)20(26)24-12-11-22(14-24)17-9-5-4-8-16(17)19(25)27-22/h3-10H,11-14H2,1-2H3/t22-/m0/s1
InChIKeyHYLXSIXWZDGVCD-QFIPXVFZSA-N
MW415.94 g/mol
LogP4.65
Rot. Bonds4

About (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 69176701) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID69176701
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(SCc1ccccc1Cl)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C22H22ClNO3S/c1-21(2,28-13-15-7-3-6-10-18(15)23)20(26)24-12-11-22(14-24)17-9-5-4-8-16(17)19(25)27-22/h3-10H,11-14H2,1-2H3/t22-/m0/s1
InChIKeyHYLXSIXWZDGVCD-QFIPXVFZSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 69176701) is (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(SCc1ccccc1Cl)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12.
What is the InChIKey of (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is HYLXSIXWZDGVCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-21(2,28-13-15-7-3-6-10-18(15)23)20(26)24-12-11-22(14-24)17-9-5-4-8-16(17)19(25)27-22/h3-10H,11-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 415.94 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 69176701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).