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

C21H18ClNO3S — CID 68962861

IUPAC(3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(Sc4ccc(Cl)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H18ClNO3S/c22-14-5-7-15(8-6-14)27-21(9-10-21)19(25)23-12-11-20(13-23)17-4-2-1-3-16(17)18(24)26-20/h1-8H,9-13H2/t20-/m0/s1
InChIKeyGZSMZIDDJWPIMT-FQEVSTJZSA-N
MW399.90 g/mol
LogP4.26
Rot. Bonds3

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

(3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 68962861) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID68962861
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name(3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(Sc4ccc(Cl)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H18ClNO3S/c22-14-5-7-15(8-6-14)27-21(9-10-21)19(25)23-12-11-20(13-23)17-4-2-1-3-16(17)18(24)26-20/h1-8H,9-13H2/t20-/m0/s1
InChIKeyGZSMZIDDJWPIMT-FQEVSTJZSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 68962861) is (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(Sc4ccc(Cl)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is GZSMZIDDJWPIMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-14-5-7-15(8-6-14)27-21(9-10-21)19(25)23-12-11-20(13-23)17-4-2-1-3-16(17)18(24)26-20/h1-8H,9-13H2/t20-/m0/s1.
What are the key properties of (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 399.90 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 68962861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).