(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one

C21H19NO2S — CID 178137171

IUPAC(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/N1C=CC(c2ccccc2)C1)c1ccc2c(c1)SCCO2
InChIInChI=1S/C21H19NO2S/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-11,14,18H,12-13,15H2/b11-9+
InChIKeyHQGYITBQGLYGSL-PKNBQFBNSA-N
MW349.46 g/mol
LogP4.48
Rot. Bonds4

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

(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one (PubChem CID 178137171) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one
PubChem CID178137171
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/N1C=CC(c2ccccc2)C1)c1ccc2c(c1)SCCO2
InChIInChI=1S/C21H19NO2S/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-11,14,18H,12-13,15H2/b11-9+
InChIKeyHQGYITBQGLYGSL-PKNBQFBNSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
CID 178137499
(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one
CID 178137483
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90363864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 170838343
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78324457
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137332
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid
CID 170963194

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one (CID 178137171) is (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one is O=C(/C=C/N1C=CC(c2ccccc2)C1)c1ccc2c(c1)SCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one?
The InChIKey is HQGYITBQGLYGSL-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H19NO2S/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-11,14,18H,12-13,15H2/b11-9+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one has a molecular weight of 349.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 178137171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).