(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C12H16N2O5S3 — CID 118087538

IUPAC(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESC#C[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H16N2O5S3/c1-3-9-8-14(5-4-6-19-2)22(17,18)12-10(9)7-11(20-12)21(13,15)16/h1,7,9H,4-6,8H2,2H3,(H2,13,15,16)/t9-/m0/s1
InChIKeyZOMBZCFJBAXSBG-VIFPVBQESA-N
MW364.47 g/mol
LogP0.15
Rot. Bonds5

About (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 118087538) has the molecular formula C12H16N2O5S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID118087538
Molecular FormulaC12H16N2O5S3
Molecular Weight364.47 g/mol
Exact Mass364.02
IUPAC Name(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESC#C[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H16N2O5S3/c1-3-9-8-14(5-4-6-19-2)22(17,18)12-10(9)7-11(20-12)21(13,15)16/h1,7,9H,4-6,8H2,2H3,(H2,13,15,16)/t9-/m0/s1
InChIKeyZOMBZCFJBAXSBG-VIFPVBQESA-N
XLogP0.15
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydron
CID 135329196
2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide
CID 140888330
methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 126705844
4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19737948
N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide
CID 162180730
(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
CID 70116347
(4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
CID 22846665
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate
CID 54250372
methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate
CID 98009056
4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 87968299
6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide
CID 160545284
(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 70113619

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 118087538) is (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is C#C[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is ZOMBZCFJBAXSBG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O5S3/c1-3-9-8-14(5-4-6-19-2)22(17,18)12-10(9)7-11(20-12)21(13,15)16/h1,7,9H,4-6,8H2,2H3,(H2,13,15,16)/t9-/m0/s1.
What are the key properties of (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 364.47 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 118087538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).