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

C12H19N3O4S3 — CID 22868199

IUPAC4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid
SMILESCCN[C@H]1CN(CCCC(=O)O)Sc2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H19N3O4S3/c1-2-14-9-7-15(5-3-4-10(16)17)21-12-8(9)6-11(20-12)22(13,18)19/h6,9,14H,2-5,7H2,1H3,(H,16,17)(H2,13,18,19)/t9-/m0/s1
InChIKeyUBXKGWNMCJONQA-VIFPVBQESA-N
MW365.50 g/mol
LogP1.23
Rot. Bonds7

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

4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid (PubChem CID 22868199) has the molecular formula C12H19N3O4S3 and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid
PubChem CID22868199
Molecular FormulaC12H19N3O4S3
Molecular Weight365.50 g/mol
Exact Mass365.05
IUPAC Name4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid
SMILESCCN[C@H]1CN(CCCC(=O)O)Sc2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H19N3O4S3/c1-2-14-9-7-15(5-3-4-10(16)17)21-12-8(9)6-11(20-12)22(13,18)19/h6,9,14H,2-5,7H2,1H3,(H,16,17)(H2,13,18,19)/t9-/m0/s1
InChIKeyUBXKGWNMCJONQA-VIFPVBQESA-N
XLogP1.23
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid?
The IUPAC name of 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid (CID 22868199) is 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid.
What is the SMILES notation for 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid?
The canonical SMILES for 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid is CCN[C@H]1CN(CCCC(=O)O)Sc2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid?
The InChIKey is UBXKGWNMCJONQA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4S3/c1-2-14-9-7-15(5-3-4-10(16)17)21-12-8(9)6-11(20-12)22(13,18)19/h6,9,14H,2-5,7H2,1H3,(H,16,17)(H2,13,18,19)/t9-/m0/s1.
What are the key properties of 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid?
4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid has a molecular weight of 365.50 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(ethylamino)-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]butanoic acid is sourced from PubChem (CID 22868199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).