N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide

C17H29N3O6S3 — CID 162180730

IUPACN-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide
SMILESCCN(C(=O)C(C)(C)C)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C17H29N3O6S3/c1-6-20(16(21)17(2,3)4)13-11-19(8-7-9-26-5)29(24,25)15-12(13)10-14(27-15)28(18,22)23/h10,13H,6-9,11H2,1-5H3,(H2,18,22,23)/t13-/m0/s1
InChIKeyMPDIBWPCCJXRPM-ZDUSSCGKSA-N
MW467.64 g/mol
LogP1.37
Rot. Bonds7

About N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide

N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide (PubChem CID 162180730) has the molecular formula C17H29N3O6S3 and a molecular weight of 467.64 g/mol. Its IUPAC name is N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide
PubChem CID162180730
Molecular FormulaC17H29N3O6S3
Molecular Weight467.64 g/mol
Exact Mass467.12
IUPAC NameN-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide
SMILESCCN(C(=O)C(C)(C)C)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C17H29N3O6S3/c1-6-20(16(21)17(2,3)4)13-11-19(8-7-9-26-5)29(24,25)15-12(13)10-14(27-15)28(18,22)23/h10,13H,6-9,11H2,1-5H3,(H2,18,22,23)/t13-/m0/s1
InChIKeyMPDIBWPCCJXRPM-ZDUSSCGKSA-N
XLogP1.37
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of 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) is N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide is CCN(C(=O)C(C)(C)C)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is MPDIBWPCCJXRPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N3O6S3/c1-6-20(16(21)17(2,3)4)13-11-19(8-7-9-26-5)29(24,25)15-12(13)10-14(27-15)28(18,22)23/h10,13H,6-9,11H2,1-5H3,(H2,18,22,23)/t13-/m0/s1.
What are the key properties of N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide?
N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 467.64 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 162180730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).