6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C12H20N2O5S3 — CID 67693053

IUPAC6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(COC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H20N2O5S3/c1-3-4-14-10-5-8(7-19-2)21(15,16)12-9(10)6-11(20-12)22(13,17)18/h6,8,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)
InChIKeyCFAAOXVCLVAIFU-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.63
Rot. Bonds6

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

6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693053) has the molecular formula C12H20N2O5S3 and a molecular weight of 368.50 g/mol. Its IUPAC name is 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693053
Molecular FormulaC12H20N2O5S3
Molecular Weight368.50 g/mol
Exact Mass368.05
IUPAC Name6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(COC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H20N2O5S3/c1-3-4-14-10-5-8(7-19-2)21(15,16)12-9(10)6-11(20-12)22(13,17)18/h6,8,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)
InChIKeyCFAAOXVCLVAIFU-UHFFFAOYSA-N
XLogP0.63
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693053) is 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCNC1CC(COC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is CFAAOXVCLVAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S3/c1-3-4-14-10-5-8(7-19-2)21(15,16)12-9(10)6-11(20-12)22(13,17)18/h6,8,10,14H,3-5,7H2,1-2H3,(H2,13,17,18).
What are the key properties of 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 368.50 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).