5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one

C20H23N5O2S4 — CID 143912256

IUPAC5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCSNCc1csc2c1SNC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2
InChIInChI=1S/C20H23N5O2S4/c1-11(2)6-7-25-20(27)14(16(26)15(23-25)13-5-4-8-29-13)18-22-19-17(31-24-18)12(10-30-19)9-21-28-3/h4-5,8,10-11,21,26H,6-7,9H2,1-3H3,(H,22,24)
InChIKeyQTTLOPBAHRTEDB-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.84
Rot. Bonds8

About 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one

5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 143912256) has the molecular formula C20H23N5O2S4 and a molecular weight of 493.71 g/mol. Its IUPAC name is 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID143912256
Molecular FormulaC20H23N5O2S4
Molecular Weight493.71 g/mol
Exact Mass493.07
IUPAC Name5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCSNCc1csc2c1SNC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2
InChIInChI=1S/C20H23N5O2S4/c1-11(2)6-7-25-20(27)14(16(26)15(23-25)13-5-4-8-29-13)18-22-19-17(31-24-18)12(10-30-19)9-21-28-3/h4-5,8,10-11,21,26H,6-7,9H2,1-3H3,(H,22,24)
InChIKeyQTTLOPBAHRTEDB-UHFFFAOYSA-N
XLogP4.84
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 143912256) is 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one is CSNCc1csc2c1SNC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2.
What is the InChIKey of 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is QTTLOPBAHRTEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S4/c1-11(2)6-7-25-20(27)14(16(26)15(23-25)13-5-4-8-29-13)18-22-19-17(31-24-18)12(10-30-19)9-21-28-3/h4-5,8,10-11,21,26H,6-7,9H2,1-3H3,(H,22,24).
What are the key properties of 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 493.71 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 143912256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).