1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one

C26H51N5O9S3 — CID 160535250

IUPAC1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one
SMILESCC(=O)/C=C/N(C)C.CC(C)=O.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(SOON)cc21.COC(OC)N(C)C
InChIInChI=1S/C12H21N3O5S3.C6H11NO.C5H13NO2.C3H6O/c1-3-14-10-8-15(5-4-6-18-2)23(16,17)12-9(10)7-11(21-12)22-20-19-13;1-6(8)4-5-7(2)3;1-6(2)5(7-3)8-4;1-3(2)4/h7,10,14H,3-6,8,13H2,1-2H3;4-5H,1-3H3;5H,1-4H3;1-2H3/b;5-4+;;/t10-;;;/m0.../s1
InChIKeyQWBLFJOZJJCBTR-JLZRFPTFSA-N
MW673.92 g/mol
LogP2.64
Rot. Bonds14

About 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one

1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one (PubChem CID 160535250) has the molecular formula C26H51N5O9S3 and a molecular weight of 673.92 g/mol. Its IUPAC name is 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one
PubChem CID160535250
Molecular FormulaC26H51N5O9S3
Molecular Weight673.92 g/mol
Exact Mass673.28
IUPAC Name1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one
SMILESCC(=O)/C=C/N(C)C.CC(C)=O.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(SOON)cc21.COC(OC)N(C)C
InChIInChI=1S/C12H21N3O5S3.C6H11NO.C5H13NO2.C3H6O/c1-3-14-10-8-15(5-4-6-18-2)23(16,17)12-9(10)7-11(21-12)22-20-19-13;1-6(8)4-5-7(2)3;1-6(2)5(7-3)8-4;1-3(2)4/h7,10,14H,3-6,8,13H2,1-2H3;4-5H,1-3H3;5H,1-4H3;1-2H3/b;5-4+;;/t10-;;;/m0.../s1
InChIKeyQWBLFJOZJJCBTR-JLZRFPTFSA-N
XLogP2.64
TPSA162.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.92
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one?
The IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one (CID 160535250) is 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one.
What is the SMILES notation for 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one?
The canonical SMILES for 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one is CC(=O)/C=C/N(C)C.CC(C)=O.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(SOON)cc21.COC(OC)N(C)C.
What is the InChIKey of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one?
The InChIKey is QWBLFJOZJJCBTR-JLZRFPTFSA-N. The full InChI is InChI=1S/C12H21N3O5S3.C6H11NO.C5H13NO2.C3H6O/c1-3-14-10-8-15(5-4-6-18-2)23(16,17)12-9(10)7-11(21-12)22-20-19-13;1-6(8)4-5-7(2)3;1-6(2)5(7-3)8-4;1-3(2)4/h7,10,14H,3-6,8,13H2,1-2H3;4-5H,1-3H3;5H,1-4H3;1-2H3/b;5-4+;;/t10-;;;/m0.../s1.
What are the key properties of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one?
1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one has a molecular weight of 673.92 g/mol, XLogP of 2.64, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-4-(dimethylamino)but-3-en-2-one;O-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyloxy]hydroxylamine;propan-2-one is sourced from PubChem (CID 160535250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).