6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide

C16H27N3O8S3 — CID 89093206

IUPAC6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide
SMILESCCN(C(=O)CCCCCON(O)O)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H27N3O8S3/c1-3-18(14(20)7-5-4-6-8-27-19(21)22)13-9-11(2)29(23,24)16-12(13)10-15(28-16)30(17,25)26/h10-11,13,21-22H,3-9H2,1-2H3,(H2,17,25,26)/t11?,13-/m0/s1
InChIKeyLILHUORXZSSQCD-YUZLPWPTSA-N
MW485.61 g/mol
LogP1.42
Rot. Bonds10

About 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide

6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide (PubChem CID 89093206) has the molecular formula C16H27N3O8S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide.

Molecular Properties

Compound Name6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide
PubChem CID89093206
Molecular FormulaC16H27N3O8S3
Molecular Weight485.61 g/mol
Exact Mass485.10
IUPAC Name6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide
SMILESCCN(C(=O)CCCCCON(O)O)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H27N3O8S3/c1-3-18(14(20)7-5-4-6-8-27-19(21)22)13-9-11(2)29(23,24)16-12(13)10-15(28-16)30(17,25)26/h10-11,13,21-22H,3-9H2,1-2H3,(H2,17,25,26)/t11?,13-/m0/s1
InChIKeyLILHUORXZSSQCD-YUZLPWPTSA-N
XLogP1.42
TPSA167.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
CID 89093233
[6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate
CID 25064980
2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate
CID 158496858
2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 59231757
[2-[2-[[2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxyacetate
CID 158014458
(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 134417106
N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide
CID 166651163
[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate
CID 59231732
6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid
CID 10766865
[3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate
CID 157320572
6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 25065183
6-(dihydroxyamino)oxy-N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfinyl]hexanamide
CID 89265742

Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide?
The IUPAC name of 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide (CID 89093206) is 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide.
What is the SMILES notation for 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide?
The canonical SMILES for 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide is CCN(C(=O)CCCCCON(O)O)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide?
The InChIKey is LILHUORXZSSQCD-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H27N3O8S3/c1-3-18(14(20)7-5-4-6-8-27-19(21)22)13-9-11(2)29(23,24)16-12(13)10-15(28-16)30(17,25)26/h10-11,13,21-22H,3-9H2,1-2H3,(H2,17,25,26)/t11?,13-/m0/s1.
What are the key properties of 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide?
6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide has a molecular weight of 485.61 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxyamino)oxy-N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]hexanamide is sourced from PubChem (CID 89093206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).