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

C25H21NO3S — CID 90883614

IUPAC7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(c4ccc(-c5ccsc5)cc4)CC3)c21
InChIInChI=1S/C25H21NO3S/c27-22(19-2-1-3-20-21(19)23(28)29-25(20)11-12-26-15-25)24(9-10-24)18-6-4-16(5-7-18)17-8-13-30-14-17/h1-8,13-14,26H,9-12,15H2
InChIKeyWRZXDLCNSNULAD-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.69
Rot. Bonds4

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

7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 90883614) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID90883614
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(c4ccc(-c5ccsc5)cc4)CC3)c21
InChIInChI=1S/C25H21NO3S/c27-22(19-2-1-3-20-21(19)23(28)29-25(20)11-12-26-15-25)24(9-10-24)18-6-4-16(5-7-18)17-8-13-30-14-17/h1-8,13-14,26H,9-12,15H2
InChIKeyWRZXDLCNSNULAD-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 90883614) is 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCNC2)c2cccc(C(=O)C3(c4ccc(-c5ccsc5)cc4)CC3)c21.
What is the InChIKey of 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is WRZXDLCNSNULAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c27-22(19-2-1-3-20-21(19)23(28)29-25(20)11-12-26-15-25)24(9-10-24)18-6-4-16(5-7-18)17-8-13-30-14-17/h1-8,13-14,26H,9-12,15H2.
What are the key properties of 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 415.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 90883614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).