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

C21H17ClFNO3S — CID 11509945

IUPAC1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(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
InChIKeyDYMFZKQMTQQBOT-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.40
Rot. Bonds3

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

1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11509945) has the molecular formula C21H17ClFNO3S and a molecular weight of 417.89 g/mol. Its IUPAC name is 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11509945
Molecular FormulaC21H17ClFNO3S
Molecular Weight417.89 g/mol
Exact Mass417.06
IUPAC Name1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(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
InChIKeyDYMFZKQMTQQBOT-UHFFFAOYSA-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

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Related Compounds

(1R)-1'-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 66662227
1'-[1-(4-Chlorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661390
1'-(5-chlorothiophene-2-carbonyl)-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one
CID 73168205
1'-[1-[3-(Trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11546537
1'-[1-[4-(4-Fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11583441
1'-[1-(4-Fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11653851
1'-[1-(4-Chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661618
(1R)-1'-{[1-(4-chloro-2-fluorophenyl)cyclopropyl]carbonyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 66661700
(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662055
1'-[1-(4-Chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662469
1'-[1-[4-(Trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662584
(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 68859939

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11509945) is 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is DYMFZKQMTQQBOT-UHFFFAOYSA-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.
What are the key properties of 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
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 1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11509945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).