1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one

C22H23NO2S — CID 178137411

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)SCCO2)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C22H23NO2S/c1-16(23-10-9-19(15-23)17-5-3-2-4-6-17)13-20(24)18-7-8-21-22(14-18)26-12-11-25-21/h2-9,14,16H,10-13,15H2,1H3
InChIKeyFRPOCRKEEYYCDE-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.53
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one (PubChem CID 178137411) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one
PubChem CID178137411
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)SCCO2)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C22H23NO2S/c1-16(23-10-9-19(15-23)17-5-3-2-4-6-17)13-20(24)18-7-8-21-22(14-18)26-12-11-25-21/h2-9,14,16H,10-13,15H2,1H3
InChIKeyFRPOCRKEEYYCDE-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one (CID 178137411) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one is CC(CC(=O)c1ccc2c(c1)SCCO2)N1CC=C(c2ccccc2)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one?
The InChIKey is FRPOCRKEEYYCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-16(23-10-9-19(15-23)17-5-3-2-4-6-17)13-20(24)18-7-8-21-22(14-18)26-12-11-25-21/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one has a molecular weight of 365.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one is sourced from PubChem (CID 178137411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).