1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one

C24H28N2O5S2 — CID 135409612

IUPAC1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C24H28N2O5S2/c1-3-5-11-24(12-6-4-2)17-10-8-7-9-16(17)19(28)18(21(24)29)22-25-23-20(33(30,31)26-22)15(13-27)14-32-23/h7-10,14,27-28H,3-6,11-13H2,1-2H3,(H,25,26)
InChIKeyMRPGNUYQADEYAN-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.92
Rot. Bonds8

About 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one

1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one (PubChem CID 135409612) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one.

Molecular Properties

Compound Name1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one
PubChem CID135409612
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C24H28N2O5S2/c1-3-5-11-24(12-6-4-2)17-10-8-7-9-16(17)19(28)18(21(24)29)22-25-23-20(33(30,31)26-22)15(13-27)14-32-23/h7-10,14,27-28H,3-6,11-13H2,1-2H3,(H,25,26)
InChIKeyMRPGNUYQADEYAN-UHFFFAOYSA-N
XLogP4.92
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one with MolForge

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Related Compounds

N-[3-[(4S)-7-fluoro-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methanesulfonamide
CID 135476613
N-[[3-[(4S)-4-(3,3-dimethylbutyl)-7-fluoro-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135508534
sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate
CID 68874019
4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
CID 91065093
(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
CID 91405119
(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
CID 91566754
1,1-dibutyl-4-hydroxy-3-{7-[(methoxymethoxy)methyl]-1,1-dioxido-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl}-2(1H)-naphthalenone
CID 135507557
(1R)-3-[7-(aminomethyl)-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 135903308
N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135903309
(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
(1R)-1-(3,3-dimethylbutyl)-4-hydroxy-3-{7-[(methoxymethoxy)methyl]-1,1-dioxido-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl}-1-methylnaphthalen-2(1H)-one
CID 135903311
(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

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one?
The IUPAC name of 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one (CID 135409612) is 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one.
What is the SMILES notation for 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one?
The canonical SMILES for 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one is CCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)=C(O)c2ccccc21.
What is the InChIKey of 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one?
The InChIKey is MRPGNUYQADEYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-3-5-11-24(12-6-4-2)17-10-8-7-9-16(17)19(28)18(21(24)29)22-25-23-20(33(30,31)26-22)15(13-27)14-32-23/h7-10,14,27-28H,3-6,11-13H2,1-2H3,(H,25,26).
What are the key properties of 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one?
1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one has a molecular weight of 488.63 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalen-2-one is sourced from PubChem (CID 135409612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).