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

C13H22N2O5S3 — CID 67693279

IUPAC6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-3-5-15-11-6-9(8-20-4-2)22(16,17)13-10(11)7-12(21-13)23(14,18)19/h7,9,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)
InChIKeyMBUKXSBMFJXJQV-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.02
Rot. Bonds7

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

6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693279) has the molecular formula C13H22N2O5S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693279
Molecular FormulaC13H22N2O5S3
Molecular Weight382.53 g/mol
Exact Mass382.07
IUPAC Name6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-3-5-15-11-6-9(8-20-4-2)22(16,17)13-10(11)7-12(21-13)23(14,18)19/h7,9,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)
InChIKeyMBUKXSBMFJXJQV-UHFFFAOYSA-N
XLogP1.02
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693279) is 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCNC1CC(COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is MBUKXSBMFJXJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S3/c1-3-5-15-11-6-9(8-20-4-2)22(16,17)13-10(11)7-12(21-13)23(14,18)19/h7,9,11,15H,3-6,8H2,1-2H3,(H2,14,18,19).
What are the key properties of 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 382.53 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).