6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide

C12H17NO6S3 — CID 67692604

IUPAC6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCC1(COC)CC(=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C12H17NO6S3/c1-3-4-12(7-19-2)6-9(14)8-5-10(22(13,17)18)20-11(8)21(12,15)16/h5H,3-4,6-7H2,1-2H3,(H2,13,17,18)
InChIKeyVKHJIXDTSIUGKT-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.94
Rot. Bonds5

About 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide

6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67692604) has the molecular formula C12H17NO6S3 and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67692604
Molecular FormulaC12H17NO6S3
Molecular Weight367.47 g/mol
Exact Mass367.02
IUPAC Name6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCC1(COC)CC(=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C12H17NO6S3/c1-3-4-12(7-19-2)6-9(14)8-5-10(22(13,17)18)20-11(8)21(12,15)16/h5H,3-4,6-7H2,1-2H3,(H2,13,17,18)
InChIKeyVKHJIXDTSIUGKT-UHFFFAOYSA-N
XLogP0.94
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67692604) is 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCC1(COC)CC(=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is VKHJIXDTSIUGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S3/c1-3-4-12(7-19-2)6-9(14)8-5-10(22(13,17)18)20-11(8)21(12,15)16/h5H,3-4,6-7H2,1-2H3,(H2,13,17,18).
What are the key properties of 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 367.47 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67692604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).