5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

C28H31N3O8S2 — CID 67121876

IUPAC5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
InChIInChI=1S/C28H31N3O8S2/c1-18-24(13-14-28(29-18)37-15-4-16-40(2,33)34)39-25-6-3-5-21-22(25)11-12-26(21)38-20-9-7-19(8-10-20)23-17-27(32)31-41(35,36)30-23/h3,5-10,13-14,23,26,30H,4,11-12,15-17H2,1-2H3,(H,31,32)/t23?,26-/m1/s1
InChIKeyWSVFPLJDBHMLQO-ANWICMFUSA-N
MW601.70 g/mol
LogP3.46
Rot. Bonds10

About 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (PubChem CID 67121876) has the molecular formula C28H31N3O8S2 and a molecular weight of 601.70 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
PubChem CID67121876
Molecular FormulaC28H31N3O8S2
Molecular Weight601.70 g/mol
Exact Mass601.16
IUPAC Name5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
InChIInChI=1S/C28H31N3O8S2/c1-18-24(13-14-28(29-18)37-15-4-16-40(2,33)34)39-25-6-3-5-21-22(25)11-12-26(21)38-20-9-7-19(8-10-20)23-17-27(32)31-41(35,36)30-23/h3,5-10,13-14,23,26,30H,4,11-12,15-17H2,1-2H3,(H,31,32)/t23?,26-/m1/s1
InChIKeyWSVFPLJDBHMLQO-ANWICMFUSA-N
XLogP3.46
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (CID 67121876) is 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1.
What is the InChIKey of 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The InChIKey is WSVFPLJDBHMLQO-ANWICMFUSA-N. The full InChI is InChI=1S/C28H31N3O8S2/c1-18-24(13-14-28(29-18)37-15-4-16-40(2,33)34)39-25-6-3-5-21-22(25)11-12-26(21)38-20-9-7-19(8-10-20)23-17-27(32)31-41(35,36)30-23/h3,5-10,13-14,23,26,30H,4,11-12,15-17H2,1-2H3,(H,31,32)/t23?,26-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one has a molecular weight of 601.70 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 67121876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).