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

C16H27N3O7S3 — CID 89265742

IUPAC6-(dihydroxyamino)oxy-N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfinyl]hexanamide
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)NC(=O)CCCCCON(O)O)cc21
InChIInChI=1S/C16H27N3O7S3/c1-3-17-13-9-11(2)29(24,25)16-12(13)10-15(27-16)28(23)18-14(20)7-5-4-6-8-26-19(21)22/h10-11,13,17,21-22H,3-9H2,1-2H3,(H,18,20)/t11?,13-,28?/m0/s1
InChIKeyBQGRDSOGBHUVEE-WTKPQFCQSA-N
MW469.61 g/mol
LogP1.68
Rot. Bonds11

About 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

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 (PubChem CID 89265742) has the molecular formula C16H27N3O7S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(dihydroxyamino)oxy-N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfinyl]hexanamide
PubChem CID89265742
Molecular FormulaC16H27N3O7S3
Molecular Weight469.61 g/mol
Exact Mass469.10
IUPAC Name6-(dihydroxyamino)oxy-N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfinyl]hexanamide
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)NC(=O)CCCCCON(O)O)cc21
InChIInChI=1S/C16H27N3O7S3/c1-3-17-13-9-11(2)29(24,25)16-12(13)10-15(27-16)28(23)18-14(20)7-5-4-6-8-26-19(21)22/h10-11,13,17,21-22H,3-9H2,1-2H3,(H,18,20)/t11?,13-,28?/m0/s1
InChIKeyBQGRDSOGBHUVEE-WTKPQFCQSA-N
XLogP1.68
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.68
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)NC(=O)CCCCCON(O)O)cc21.
What is the InChIKey of 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?
The InChIKey is BQGRDSOGBHUVEE-WTKPQFCQSA-N. The full InChI is InChI=1S/C16H27N3O7S3/c1-3-17-13-9-11(2)29(24,25)16-12(13)10-15(27-16)28(23)18-14(20)7-5-4-6-8-26-19(21)22/h10-11,13,17,21-22H,3-9H2,1-2H3,(H,18,20)/t11?,13-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 1.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89265742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).