5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol

C28H29NO3S — CID 122644347

IUPAC5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
SMILES[2H]c1cc(C2Oc3cc(O)cc([2H])c3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc([2H])c1SC1CN(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C1
InChIInChI=1S/C28H29NO3S/c1-3-14-29-16-24(17-29)33-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)32-28/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3/i1D3,2D3,3D2,11D,12D,13D,14D2
InChIKeyIQMADZCUMYYSJV-SZTGYHRKSA-N
MW472.69 g/mol
LogP6.35
Rot. Bonds8

About 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol

5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol (PubChem CID 122644347) has the molecular formula C28H29NO3S and a molecular weight of 472.69 g/mol. Its IUPAC name is 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
PubChem CID122644347
Molecular FormulaC28H29NO3S
Molecular Weight472.69 g/mol
Exact Mass472.27
IUPAC Name5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
SMILES[2H]c1cc(C2Oc3cc(O)cc([2H])c3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc([2H])c1SC1CN(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C1
InChIInChI=1S/C28H29NO3S/c1-3-14-29-16-24(17-29)33-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)32-28/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3/i1D3,2D3,3D2,11D,12D,13D,14D2
InChIKeyIQMADZCUMYYSJV-SZTGYHRKSA-N
XLogP6.35
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride
CID 11754360
(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 10321313
(2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-7-ol
CID 11397112
(2R,3S)-3-(4-Hydroxy-phenyl)-6-methyl-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-7-ol
CID 44325539
(2R,3S)-3-(4-Hydroxy-phenyl)-8-methyl-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-7-ol
CID 44325551
(2R,3S)-8-Ethyl-3-(4-hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-7-ol
CID 44325552
(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
CID 44597097
(19R)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
CID 44597859
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 145959492
(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 11754361
7-Hydroxy-3-(4-hydroxyphenyl)-2-[4-(3-piperidin-1-yl-1-thiapropyl)-phenyl]-4-(trifluoromethyl)-2h-1-benzopyran
CID 10186614
2-[4-(3-Chloro-1-thiapropyl)-phenyl]-7-hydroxy-3-(4-hydroxyphenyl)-4-(trifluoromethyl)-2h-1-benzopyran
CID 22595687

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The IUPAC name of 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol (CID 122644347) is 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol.
What is the SMILES notation for 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The canonical SMILES for 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol is [2H]c1cc(C2Oc3cc(O)cc([2H])c3C(C([2H])([2H])[2H])=C2c2ccc(O)cc2)cc([2H])c1SC1CN(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C1.
What is the InChIKey of 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
The InChIKey is IQMADZCUMYYSJV-SZTGYHRKSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-3-14-29-16-24(17-29)33-23-11-6-20(7-12-23)28-27(19-4-8-21(30)9-5-19)18(2)25-13-10-22(31)15-26(25)32-28/h4-13,15,24,28,30-31H,3,14,16-17H2,1-2H3/i1D3,2D3,3D2,11D,12D,13D,14D2.
What are the key properties of 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol?
5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol has a molecular weight of 472.69 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-2-[3,5-dideuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol is sourced from PubChem (CID 122644347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).