4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C11H18N2O5S3 — CID 67795852

IUPAC4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOC(C)NC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C11H18N2O5S3/c1-6-4-9(13-7(2)18-3)8-5-10(21(12,16)17)19-11(8)20(6,14)15/h5-7,9,13H,4H2,1-3H3,(H2,12,16,17)
InChIKeyHSNXONQUVFMHDA-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.58
Rot. Bonds4

About 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67795852) has the molecular formula C11H18N2O5S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67795852
Molecular FormulaC11H18N2O5S3
Molecular Weight354.48 g/mol
Exact Mass354.04
IUPAC Name4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOC(C)NC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C11H18N2O5S3/c1-6-4-9(13-7(2)18-3)8-5-10(21(12,16)17)19-11(8)20(6,14)15/h5-7,9,13H,4H2,1-3H3,(H2,12,16,17)
InChIKeyHSNXONQUVFMHDA-UHFFFAOYSA-N
XLogP0.58
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67795852) is 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is COC(C)NC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is HSNXONQUVFMHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S3/c1-6-4-9(13-7(2)18-3)8-5-10(21(12,16)17)19-11(8)20(6,14)15/h5-7,9,13H,4H2,1-3H3,(H2,12,16,17).
What are the key properties of 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 354.48 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67795852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).