(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid

C23H28N4O6S — CID 46782615

IUPAC(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])N1CCN(C2=Nc3ccccc3N([C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c3sc(C)cc32)CC1
InChIInChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32)/t16-,17-,18-,19?,21+/m0/s1/i2D3
InChIKeyGAMKTHIOQWRUNL-NDAFKCSQSA-N
MW491.58 g/mol
LogP0.73
Rot. Bonds3

About (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid

(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid (PubChem CID 46782615) has the molecular formula C23H28N4O6S and a molecular weight of 491.58 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid
PubChem CID46782615
Molecular FormulaC23H28N4O6S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Name(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])N1CCN(C2=Nc3ccccc3N([C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c3sc(C)cc32)CC1
InChIInChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32)/t16-,17-,18-,19?,21+/m0/s1/i2D3
InChIKeyGAMKTHIOQWRUNL-NDAFKCSQSA-N
XLogP0.73
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 18315391
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CID 71562820
methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid
CID 159984499
hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate;icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate;octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
CID 160756870
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CID 173063339
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CID 10904166

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid?
The IUPAC name of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid (CID 46782615) is (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid is [2H]C([2H])([2H])N1CCN(C2=Nc3ccccc3N([C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c3sc(C)cc32)CC1.
What is the InChIKey of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid?
The InChIKey is GAMKTHIOQWRUNL-NDAFKCSQSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32)/t16-,17-,18-,19?,21+/m0/s1/i2D3.
What are the key properties of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid?
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 46782615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).