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

C22H23NO2S — CID 178137354

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)SCCO2)N1C=C(c2ccccc2)CC1
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/h2-8,14-16H,9-13H2,1H3
InChIKeySTVZRDMYACYNME-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.88
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one (PubChem CID 178137354) 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-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one
PubChem CID178137354
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)SCCO2)N1C=C(c2ccccc2)CC1
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/h2-8,14-16H,9-13H2,1H3
InChIKeySTVZRDMYACYNME-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one (CID 178137354) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one is CC(CC(=O)c1ccc2c(c1)SCCO2)N1C=C(c2ccccc2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one?
The InChIKey is STVZRDMYACYNME-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/h2-8,14-16H,9-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one has a molecular weight of 365.50 g/mol, XLogP of 4.88, 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-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one is sourced from PubChem (CID 178137354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).