(4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C13H23N3O3S3 — CID 54500450

IUPAC(4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCCCOC)Sc2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H23N3O3S3/c1-3-15-11-9-16(6-4-5-7-19-2)21-13-10(11)8-12(20-13)22(14,17)18/h8,11,15H,3-7,9H2,1-2H3,(H2,14,17,18)/t11-/m0/s1
InChIKeyYCAZJZKMEPQCSZ-NSHDSACASA-N
MW365.55 g/mol
LogP1.80
Rot. Bonds8

About (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 54500450) has the molecular formula C13H23N3O3S3 and a molecular weight of 365.55 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID54500450
Molecular FormulaC13H23N3O3S3
Molecular Weight365.55 g/mol
Exact Mass365.09
IUPAC Name(4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCCCOC)Sc2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H23N3O3S3/c1-3-15-11-9-16(6-4-5-7-19-2)21-13-10(11)8-12(20-13)22(14,17)18/h8,11,15H,3-7,9H2,1-2H3,(H2,14,17,18)/t11-/m0/s1
InChIKeyYCAZJZKMEPQCSZ-NSHDSACASA-N
XLogP1.80
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 54500450) is (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCN[C@H]1CN(CCCCOC)Sc2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is YCAZJZKMEPQCSZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O3S3/c1-3-15-11-9-16(6-4-5-7-19-2)21-13-10(11)8-12(20-13)22(14,17)18/h8,11,15H,3-7,9H2,1-2H3,(H2,14,17,18)/t11-/m0/s1.
What are the key properties of (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 365.55 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-2-(4-methoxybutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 54500450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).