7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C28H25NO3S — CID 90792813

IUPAC7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCSc1ccccc1-c1ccc(C2(C(=O)c3cccc4c3C(=O)OC43CCNC3)CC2)cc1
InChIInChI=1S/C28H25NO3S/c1-33-23-8-3-2-5-20(23)18-9-11-19(12-10-18)27(13-14-27)25(30)21-6-4-7-22-24(21)26(31)32-28(22)15-16-29-17-28/h2-12,29H,13-17H2,1H3
InChIKeyVKDZMIZHFDYJKE-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.35
Rot. Bonds5

About 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 90792813) has the molecular formula C28H25NO3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID90792813
Molecular FormulaC28H25NO3S
Molecular Weight455.58 g/mol
Exact Mass455.16
IUPAC Name7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCSc1ccccc1-c1ccc(C2(C(=O)c3cccc4c3C(=O)OC43CCNC3)CC2)cc1
InChIInChI=1S/C28H25NO3S/c1-33-23-8-3-2-5-20(23)18-9-11-19(12-10-18)27(13-14-27)25(30)21-6-4-7-22-24(21)26(31)32-28(22)15-16-29-17-28/h2-12,29H,13-17H2,1H3
InChIKeyVKDZMIZHFDYJKE-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 90792813) is 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CSc1ccccc1-c1ccc(C2(C(=O)c3cccc4c3C(=O)OC43CCNC3)CC2)cc1.
What is the InChIKey of 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is VKDZMIZHFDYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3S/c1-33-23-8-3-2-5-20(23)18-9-11-19(12-10-18)27(13-14-27)25(30)21-6-4-7-22-24(21)26(31)32-28(22)15-16-29-17-28/h2-12,29H,13-17H2,1H3.
What are the key properties of 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 455.58 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(2-methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 90792813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).