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

C22H23N5O4S2 — CID 135903314

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN=[N+]=[N-])csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C22H23N5O4S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(28)16(19(22)29)20-25-21-18(33(30,31)26-20)13(11-32-21)10-24-27-23/h4-7,11-12,28H,8-10H2,1-3H3,(H,25,26)/t22-/m1/s1
InChIKeyMLNHEIFGFZBTNN-JOCHJYFZSA-N
MW485.59 g/mol
LogP5.32
Rot. Bonds6

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

(1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one (PubChem CID 135903314) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one.

Molecular Properties

Compound Name(1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
PubChem CID135903314
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Name(1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN=[N+]=[N-])csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C22H23N5O4S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(28)16(19(22)29)20-25-21-18(33(30,31)26-20)13(11-32-21)10-24-27-23/h4-7,11-12,28H,8-10H2,1-3H3,(H,25,26)/t22-/m1/s1
InChIKeyMLNHEIFGFZBTNN-JOCHJYFZSA-N
XLogP5.32
TPSA144.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The IUPAC name of (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one (CID 135903314) is (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one.
What is the SMILES notation for (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The canonical SMILES for (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN=[N+]=[N-])csc3N2)=C(O)c2ccccc21.
What is the InChIKey of (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The InChIKey is MLNHEIFGFZBTNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(28)16(19(22)29)20-25-21-18(33(30,31)26-20)13(11-32-21)10-24-27-23/h4-7,11-12,28H,8-10H2,1-3H3,(H,25,26)/t22-/m1/s1.
What are the key properties of (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
(1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one has a molecular weight of 485.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one is sourced from PubChem (CID 135903314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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