1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

C26H25NO3S — CID 86695667

IUPAC1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C26H25NO3S/c1-16-13-20(25-21(29-2)8-6-9-22(25)30-3)27(26(16)28)15-17-11-12-24-19(14-17)18-7-4-5-10-23(18)31-24/h4-12,14,16,20H,13,15H2,1-3H3
InChIKeySXJVXFFSXZNQAN-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.18
Rot. Bonds5

About 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 86695667) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID86695667
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C26H25NO3S/c1-16-13-20(25-21(29-2)8-6-9-22(25)30-3)27(26(16)28)15-17-11-12-24-19(14-17)18-7-4-5-10-23(18)31-24/h4-12,14,16,20H,13,15H2,1-3H3
InChIKeySXJVXFFSXZNQAN-UHFFFAOYSA-N
XLogP6.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (CID 86695667) is 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2sc3ccccc3c2c1.
What is the InChIKey of 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is SXJVXFFSXZNQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-16-13-20(25-21(29-2)8-6-9-22(25)30-3)27(26(16)28)15-17-11-12-24-19(14-17)18-7-4-5-10-23(18)31-24/h4-12,14,16,20H,13,15H2,1-3H3.
What are the key properties of 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 431.56 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzothiophen-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 86695667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).