3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate

C13H21N3O6S3 — CID 54250372

IUPAC3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate
SMILESCCN[C@H]1CN(CCCOC(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H21N3O6S3/c1-3-15-11-8-16(5-4-6-22-9(2)17)25(20,21)13-10(11)7-12(23-13)24(14,18)19/h7,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)/t11-/m0/s1
InChIKeyQWHWMCIWJVNUDI-NSHDSACASA-N
MW411.53 g/mol
LogP0.00
Rot. Bonds7

About 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate

3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate (PubChem CID 54250372) has the molecular formula C13H21N3O6S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate
PubChem CID54250372
Molecular FormulaC13H21N3O6S3
Molecular Weight411.53 g/mol
Exact Mass411.06
IUPAC Name3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate
SMILESCCN[C@H]1CN(CCCOC(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H21N3O6S3/c1-3-15-11-8-16(5-4-6-22-9(2)17)25(20,21)13-10(11)7-12(23-13)24(14,18)19/h7,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)/t11-/m0/s1
InChIKeyQWHWMCIWJVNUDI-NSHDSACASA-N
XLogP0.00
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydron
CID 135329196
4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19737948
(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
(4R)-4-(ethylamino)-1,1-dioxo-2-(3-oxopropyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 21157542
(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 70113619
(2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide
CID 126688955
4-(dihydroxyamino)oxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
CID 89093262
(3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one
CID 148514881
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
4-(ethylamino)-2-(1-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 21114916
1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
CID 22901999

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate?
The IUPAC name of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate (CID 54250372) is 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate.
What is the SMILES notation for 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate?
The canonical SMILES for 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate is CCN[C@H]1CN(CCCOC(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate?
The InChIKey is QWHWMCIWJVNUDI-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O6S3/c1-3-15-11-8-16(5-4-6-22-9(2)17)25(20,21)13-10(11)7-12(23-13)24(14,18)19/h7,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)/t11-/m0/s1.
What are the key properties of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate?
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate has a molecular weight of 411.53 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate is sourced from PubChem (CID 54250372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).