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

C13H22N2O5S3 — CID 67693370

IUPAC6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-2-5-15-11-7-9(4-3-6-16)22(17,18)13-10(11)8-12(21-13)23(14,19)20/h8-9,11,15-16H,2-7H2,1H3,(H2,14,19,20)
InChIKeyCRNATIAAGOFBJR-UHFFFAOYSA-N
MW382.53 g/mol
LogP0.75
Rot. Bonds7

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

6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693370) has the molecular formula C13H22N2O5S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693370
Molecular FormulaC13H22N2O5S3
Molecular Weight382.53 g/mol
Exact Mass382.07
IUPAC Name6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-2-5-15-11-7-9(4-3-6-16)22(17,18)13-10(11)8-12(21-13)23(14,19)20/h8-9,11,15-16H,2-7H2,1H3,(H2,14,19,20)
InChIKeyCRNATIAAGOFBJR-UHFFFAOYSA-N
XLogP0.75
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693370) is 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is CRNATIAAGOFBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S3/c1-2-5-15-11-7-9(4-3-6-16)22(17,18)13-10(11)8-12(21-13)23(14,19)20/h8-9,11,15-16H,2-7H2,1H3,(H2,14,19,20).
What are the key properties of 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-(3-hydroxypropyl)-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 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).