7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H17ClFNO3S — CID 91442999

IUPAC7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)c21
InChIInChI=1S/C21H17ClFNO3S/c22-15-10-12(4-5-16(15)23)28-21(6-7-21)18(25)13-2-1-3-14-17(13)19(26)27-20(14)8-9-24-11-20/h1-5,10,24H,6-9,11H2
InChIKeyYDUBCOWJBTZYQE-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.35
Rot. Bonds4

About 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 91442999) has the molecular formula C21H17ClFNO3S and a molecular weight of 417.89 g/mol. Its IUPAC name is 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID91442999
Molecular FormulaC21H17ClFNO3S
Molecular Weight417.89 g/mol
Exact Mass417.06
IUPAC Name7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)c21
InChIInChI=1S/C21H17ClFNO3S/c22-15-10-12(4-5-16(15)23)28-21(6-7-21)18(25)13-2-1-3-14-17(13)19(26)27-20(14)8-9-24-11-20/h1-5,10,24H,6-9,11H2
InChIKeyYDUBCOWJBTZYQE-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 91442999) is 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(F)c(Cl)c4)CC3)c21.
What is the InChIKey of 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is YDUBCOWJBTZYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3S/c22-15-10-12(4-5-16(15)23)28-21(6-7-21)18(25)13-2-1-3-14-17(13)19(26)27-20(14)8-9-24-11-20/h1-5,10,24H,6-9,11H2.
What are the key properties of 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[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 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 91442999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).