(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone

C23H25NO2S2 — CID 154712496

IUPAC(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
SMILESCSC1=C(C(=O)c2ccccc2)C(c2ccccc2)CC(N2CCOCC2)S1
InChIInChI=1S/C23H25NO2S2/c1-27-23-21(22(25)18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)16-20(28-23)24-12-14-26-15-13-24/h2-11,19-20H,12-16H2,1H3
InChIKeyZLWCIDXMSDDVGP-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.02
Rot. Bonds5

About (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone

(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone (PubChem CID 154712496) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
PubChem CID154712496
Molecular FormulaC23H25NO2S2
Molecular Weight411.59 g/mol
Exact Mass411.13
IUPAC Name(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
SMILESCSC1=C(C(=O)c2ccccc2)C(c2ccccc2)CC(N2CCOCC2)S1
InChIInChI=1S/C23H25NO2S2/c1-27-23-21(22(25)18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)16-20(28-23)24-12-14-26-15-13-24/h2-11,19-20H,12-16H2,1H3
InChIKeyZLWCIDXMSDDVGP-UHFFFAOYSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Oxo-2-phenylethyl morpholine-4-carbodithioate
CID 763992
2-Oxo-2-phenylethyl 2,6-dimethylmorpholine-4-carbodithioate
CID 3784095
(3-Methyl-1,4-dioxonaphthalen-2-yl)methyl 2,6-dimethylmorpholine-4-carbodithioate
CID 145962262
(3-Methyl-1,4-dioxonaphthalen-2-yl)methyl morpholine-4-carbodithioate
CID 145963666
[3-(1-Morpholin-4-ylpropan-2-yl)phenyl]-phenylmethanone;hydrochloride
CID 12805103
3-(Morpholin-4-yl)-1,2-diphenylpropan-1-one
CID 208587
1-Propanone, 1-(4-(ethylthio)phenyl)-2-methyl-3-(4-morpholinyl)-, hydrochloride
CID 3053168
(3-Oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate
CID 11696362
(3-Oxo-1,3-diphenylpropyl) morpholine-4-carbodithioate
CID 60150708
(1,4-Dioxonaphthalen-2-yl)methyl morpholine-4-carbodithioate
CID 145962198
[3-(1-Morpholin-4-ylpropan-2-yl)phenyl]-phenylmethanone
CID 12805102
[3-[1-(2,6-Dimethylmorpholin-4-yl)propan-2-yl]phenyl]-phenylmethanone
CID 13268161

Frequently Asked Questions

What is the IUPAC name of (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
The IUPAC name of (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone (CID 154712496) is (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone.
What is the SMILES notation for (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
The canonical SMILES for (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone is CSC1=C(C(=O)c2ccccc2)C(c2ccccc2)CC(N2CCOCC2)S1.
What is the InChIKey of (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
The InChIKey is ZLWCIDXMSDDVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S2/c1-27-23-21(22(25)18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)16-20(28-23)24-12-14-26-15-13-24/h2-11,19-20H,12-16H2,1H3.
What are the key properties of (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone has a molecular weight of 411.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone is sourced from PubChem (CID 154712496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).