(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one

C24H28N2O6S2 — CID 135903310

IUPAC(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCOCOCc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2
InChIInChI=1S/C24H28N2O6S2/c1-14(2)9-10-24(3)17-8-6-5-7-16(17)19(27)18(21(24)28)22-25-23-20(34(29,30)26-22)15(12-33-23)11-32-13-31-4/h5-8,12,14,27H,9-11,13H2,1-4H3,(H,25,26)/t24-/m1/s1
InChIKeyDCSJVEBVJBYVQF-XMMPIXPASA-N
MW504.63 g/mol
LogP4.63
Rot. Bonds8

About (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one

(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one (PubChem CID 135903310) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one.

Molecular Properties

Compound Name(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
PubChem CID135903310
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCOCOCc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2
InChIInChI=1S/C24H28N2O6S2/c1-14(2)9-10-24(3)17-8-6-5-7-16(17)19(27)18(21(24)28)22-25-23-20(34(29,30)26-22)15(12-33-23)11-32-13-31-4/h5-8,12,14,27H,9-11,13H2,1-4H3,(H,25,26)/t24-/m1/s1
InChIKeyDCSJVEBVJBYVQF-XMMPIXPASA-N
XLogP4.63
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The IUPAC name of (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one (CID 135903310) is (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one.
What is the SMILES notation for (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The canonical SMILES for (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one is COCOCc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2.
What is the InChIKey of (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The InChIKey is DCSJVEBVJBYVQF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-14(2)9-10-24(3)17-8-6-5-7-16(17)19(27)18(21(24)28)22-25-23-20(34(29,30)26-22)15(12-33-23)11-32-13-31-4/h5-8,12,14,27H,9-11,13H2,1-4H3,(H,25,26)/t24-/m1/s1.
What are the key properties of (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one has a molecular weight of 504.63 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one is sourced from PubChem (CID 135903310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).