(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C13H23N3O6S3 — CID 70113619

IUPAC(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCOC(C)OC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H23N3O6S3/c1-4-15-11-8-16(5-6-22-9(2)21-3)25(19,20)13-10(11)7-12(23-13)24(14,17)18/h7,9,11,15H,4-6,8H2,1-3H3,(H2,14,17,18)/t9?,11-/m0/s1
InChIKeyBLPBVFFIGUFJRC-UMJHXOGRSA-N
MW413.54 g/mol
LogP0.06
Rot. Bonds8

About (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 70113619) has the molecular formula C13H23N3O6S3 and a molecular weight of 413.54 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID70113619
Molecular FormulaC13H23N3O6S3
Molecular Weight413.54 g/mol
Exact Mass413.07
IUPAC Name(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCOC(C)OC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H23N3O6S3/c1-4-15-11-8-16(5-6-22-9(2)21-3)25(19,20)13-10(11)7-12(23-13)24(14,17)18/h7,9,11,15H,4-6,8H2,1-3H3,(H2,14,17,18)/t9?,11-/m0/s1
InChIKeyBLPBVFFIGUFJRC-UMJHXOGRSA-N
XLogP0.06
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 70113619) is (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCN[C@H]1CN(CCOC(C)OC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is BLPBVFFIGUFJRC-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H23N3O6S3/c1-4-15-11-8-16(5-6-22-9(2)21-3)25(19,20)13-10(11)7-12(23-13)24(14,17)18/h7,9,11,15H,4-6,8H2,1-3H3,(H2,14,17,18)/t9?,11-/m0/s1.
What are the key properties of (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 413.54 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 70113619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).