(4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine

C13H22N2O3S2 — CID 134220063

IUPAC(4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(C)cc21
InChIInChI=1S/C13H22N2O3S2/c1-4-14-12-9-15(6-5-7-18-3)20(16,17)13-11(12)8-10(2)19-13/h8,12,14H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyYZOQZHMHEFLIAO-LBPRGKRZSA-N
MW318.46 g/mol
LogP1.75
Rot. Bonds6

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

(4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine (PubChem CID 134220063) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine.

Molecular Properties

Compound Name(4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine
PubChem CID134220063
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name(4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(C)cc21
InChIInChI=1S/C13H22N2O3S2/c1-4-14-12-9-15(6-5-7-18-3)20(16,17)13-11(12)8-10(2)19-13/h8,12,14H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyYZOQZHMHEFLIAO-LBPRGKRZSA-N
XLogP1.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Brinzolamide
CID 68844
AL-4623
CID 4369102
Brinzolamide, (S)-
CID 6604454
N-Desethyl Brinzolamide
CID 10021113
(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
CID 4369091
(4R)-4-(ethylamino)-2-(4-methoxybutyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 44346142
O-Desmethyl Brinzolamide
CID 54444800
Brinzolamide, BRZ
CID 54592382
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate
CID 24970303
4-(Ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 3504707
(+)-4-Ethylamino-3,4-dihydro-2-methyl-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide
CID 9928906
ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]azanium
CID 40469210

Frequently Asked Questions

What is the IUPAC name of (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
The IUPAC name of (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine (CID 134220063) is (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine.
What is the SMILES notation for (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
The canonical SMILES for (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(C)cc21.
What is the InChIKey of (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
The InChIKey is YZOQZHMHEFLIAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-4-14-12-9-15(6-5-7-18-3)20(16,17)13-11(12)8-10(2)19-13/h8,12,14H,4-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine?
(4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine has a molecular weight of 318.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-ethyl-2-(3-methoxypropyl)-6-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-amine is sourced from PubChem (CID 134220063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).