2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate

C14H23N3O5S3 — CID 57225199

IUPAC2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate
SMILESCCN[C@H]1CN(CCOC(=O)CCOC)Sc2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H23N3O5S3/c1-3-16-11-9-17(5-7-22-12(18)4-6-21-2)24-14-10(11)8-13(23-14)25(15,19)20/h8,11,16H,3-7,9H2,1-2H3,(H2,15,19,20)/t11-/m0/s1
InChIKeyPQHHEUDIFKHLTN-NSHDSACASA-N
MW409.56 g/mol
LogP0.95
Rot. Bonds9

About 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate

2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate (PubChem CID 57225199) has the molecular formula C14H23N3O5S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate.

Molecular Properties

Compound Name2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate
PubChem CID57225199
Molecular FormulaC14H23N3O5S3
Molecular Weight409.56 g/mol
Exact Mass409.08
IUPAC Name2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate
SMILESCCN[C@H]1CN(CCOC(=O)CCOC)Sc2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H23N3O5S3/c1-3-16-11-9-17(5-7-22-12(18)4-6-21-2)24-14-10(11)8-13(23-14)25(15,19)20/h8,11,16H,3-7,9H2,1-2H3,(H2,15,19,20)/t11-/m0/s1
InChIKeyPQHHEUDIFKHLTN-NSHDSACASA-N
XLogP0.95
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate?
The IUPAC name of 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate (CID 57225199) is 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate.
What is the SMILES notation for 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate?
The canonical SMILES for 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate is CCN[C@H]1CN(CCOC(=O)CCOC)Sc2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate?
The InChIKey is PQHHEUDIFKHLTN-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O5S3/c1-3-16-11-9-17(5-7-22-12(18)4-6-21-2)24-14-10(11)8-13(23-14)25(15,19)20/h8,11,16H,3-7,9H2,1-2H3,(H2,15,19,20)/t11-/m0/s1.
What are the key properties of 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate?
2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate has a molecular weight of 409.56 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]ethyl 3-methoxypropanoate is sourced from PubChem (CID 57225199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).