4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide

C14H23N3O5S3 — CID 10621497

IUPAC4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide
SMILESCCN(C(=O)CCCN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H23N3O5S3/c1-3-17(12(18)5-4-6-15)11-7-9(2)24(19,20)14-10(11)8-13(23-14)25(16,21)22/h8-9,11H,3-7,15H2,1-2H3,(H2,16,21,22)
InChIKeyQFRRTEPYMMHUBB-UHFFFAOYSA-N
MW409.56 g/mol
LogP0.59
Rot. Bonds6

About 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide

4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide (PubChem CID 10621497) has the molecular formula C14H23N3O5S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide.

Molecular Properties

Compound Name4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide
PubChem CID10621497
Molecular FormulaC14H23N3O5S3
Molecular Weight409.56 g/mol
Exact Mass409.08
IUPAC Name4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide
SMILESCCN(C(=O)CCCN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H23N3O5S3/c1-3-17(12(18)5-4-6-15)11-7-9(2)24(19,20)14-10(11)8-13(23-14)25(16,21)22/h8-9,11H,3-7,15H2,1-2H3,(H2,16,21,22)
InChIKeyQFRRTEPYMMHUBB-UHFFFAOYSA-N
XLogP0.59
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide with MolForge

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Related Compounds

Dorzolamide
CID 5284549
Dorzolamide Hydrochloride
CID 6918132
Sezolamide
CID 60693
Sezolamide Hydrochloride
CID 60692
4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide
CID 3154
(4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 92087
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide
CID 5288859
(4R,6S)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 6604453
Trans-5,6-dihydro-4-ethylamino-6-(n-propyl)-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide
CID 9863339
(4S,6R)-6-ethyl-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 44266117
ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium
CID 36688115
(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 44390002

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide?
The IUPAC name of 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide (CID 10621497) is 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide.
What is the SMILES notation for 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide?
The canonical SMILES for 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide is CCN(C(=O)CCCN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide?
The InChIKey is QFRRTEPYMMHUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S3/c1-3-17(12(18)5-4-6-15)11-7-9(2)24(19,20)14-10(11)8-13(23-14)25(16,21)22/h8-9,11H,3-7,15H2,1-2H3,(H2,16,21,22).
What are the key properties of 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide?
4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide has a molecular weight of 409.56 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide is sourced from PubChem (CID 10621497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).