methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate

C13H20N2O7S3 — CID 98009056

IUPACmethyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate
SMILESCOCCCN1C[C@H](O)c2cc(S(=O)(=O)N=C(C)OC)sc2S1(=O)=O
InChIInChI=1S/C13H20N2O7S3/c1-9(22-3)14-24(17,18)12-7-10-11(16)8-15(5-4-6-21-2)25(19,20)13(10)23-12/h7,11,16H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyNGMFMGBINCLKCA-NSHDSACASA-N
MW412.51 g/mol
LogP0.58
Rot. Bonds6

About methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate

methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate (PubChem CID 98009056) has the molecular formula C13H20N2O7S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate.

Molecular Properties

Compound Namemethyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate
PubChem CID98009056
Molecular FormulaC13H20N2O7S3
Molecular Weight412.51 g/mol
Exact Mass412.04
IUPAC Namemethyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate
SMILESCOCCCN1C[C@H](O)c2cc(S(=O)(=O)N=C(C)OC)sc2S1(=O)=O
InChIInChI=1S/C13H20N2O7S3/c1-9(22-3)14-24(17,18)12-7-10-11(16)8-15(5-4-6-21-2)25(19,20)13(10)23-12/h7,11,16H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyNGMFMGBINCLKCA-NSHDSACASA-N
XLogP0.58
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate?
The IUPAC name of methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate (CID 98009056) is methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate.
What is the SMILES notation for methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate?
The canonical SMILES for methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate is COCCCN1C[C@H](O)c2cc(S(=O)(=O)N=C(C)OC)sc2S1(=O)=O.
What is the InChIKey of methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate?
The InChIKey is NGMFMGBINCLKCA-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O7S3/c1-9(22-3)14-24(17,18)12-7-10-11(16)8-15(5-4-6-21-2)25(19,20)13(10)23-12/h7,11,16H,4-6,8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate?
methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate has a molecular weight of 412.51 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate is sourced from PubChem (CID 98009056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).