(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H17ClFNO3S — CID 68966044

IUPAC(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H17ClFNO3S/c22-16-11-13(5-6-17(16)23)28-21(7-8-21)19(26)24-10-9-20(12-24)15-4-2-1-3-14(15)18(25)27-20/h1-6,11H,7-10,12H2/t20-/m0/s1
InChIKeyDYMFZKQMTQQBOT-FQEVSTJZSA-N
MW417.89 g/mol
LogP4.40
Rot. Bonds3

About (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 68966044) has the molecular formula C21H17ClFNO3S and a molecular weight of 417.89 g/mol. Its IUPAC name is (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID68966044
Molecular FormulaC21H17ClFNO3S
Molecular Weight417.89 g/mol
Exact Mass417.06
IUPAC Name(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H17ClFNO3S/c22-16-11-13(5-6-17(16)23)28-21(7-8-21)19(26)24-10-9-20(12-24)15-4-2-1-3-14(15)18(25)27-20/h1-6,11H,7-10,12H2/t20-/m0/s1
InChIKeyDYMFZKQMTQQBOT-FQEVSTJZSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 68966044) is (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is DYMFZKQMTQQBOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClFNO3S/c22-16-11-13(5-6-17(16)23)28-21(7-8-21)19(26)24-10-9-20(12-24)15-4-2-1-3-14(15)18(25)27-20/h1-6,11H,7-10,12H2/t20-/m0/s1.
What are the key properties of (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 417.89 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 68966044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).