(4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C10H17N3O5S3 — CID 10021113

IUPAC(4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCOCCCN1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1
InChIKeyMVBJPOIMDXIBKC-QMMMGPOBSA-N
MW355.46 g/mol
LogP-0.56
Rot. Bonds5

About (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 10021113) has the molecular formula C10H17N3O5S3 and a molecular weight of 355.46 g/mol. Its IUPAC name is (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID10021113
Molecular FormulaC10H17N3O5S3
Molecular Weight355.46 g/mol
Exact Mass355.03
IUPAC Name(4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCOCCCN1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1
InChIKeyMVBJPOIMDXIBKC-QMMMGPOBSA-N
XLogP-0.56
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
(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
4-((R)-Ethylamino)-6-(3-methoxy-propyl)-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide
CID 11794308
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate
CID 24970303
(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 57402755
4-(Ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 3504707
4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-6-(3-methoxypropyl)-4-(propylamino)-, 7,7-dioxide, (4S,6S)-
CID 67668482

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 10021113) is (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is COCCCN1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is MVBJPOIMDXIBKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1.
What are the key properties of (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 355.46 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 10021113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).