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

C21H18ClNO3S — CID 91157997

IUPAC7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H18ClNO3S/c22-13-4-6-14(7-5-13)27-21(8-9-21)18(24)15-2-1-3-16-17(15)19(25)26-20(16)10-11-23-12-20/h1-7,23H,8-12H2
InChIKeyZWQFGNOEVKYGOZ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.21
Rot. Bonds4

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

7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 91157997) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID91157997
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H18ClNO3S/c22-13-4-6-14(7-5-13)27-21(8-9-21)18(24)15-2-1-3-16-17(15)19(25)26-20(16)10-11-23-12-20/h1-7,23H,8-12H2
InChIKeyZWQFGNOEVKYGOZ-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 91157997) is 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is ZWQFGNOEVKYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-13-4-6-14(7-5-13)27-21(8-9-21)18(24)15-2-1-3-16-17(15)19(25)26-20(16)10-11-23-12-20/h1-7,23H,8-12H2.
What are the key properties of 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 399.90 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 91157997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).