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

C13H23ClN2O5S3 — CID 67826121

IUPAC6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C13H22N2O5S3.ClH/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);1H
InChIKeySWFPQSHPGSTLFN-UHFFFAOYSA-N
MW418.99 g/mol
LogP1.18
Rot. Bonds7

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

6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 67826121) has the molecular formula C13H23ClN2O5S3 and a molecular weight of 418.99 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;hydrochloride.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID67826121
Molecular FormulaC13H23ClN2O5S3
Molecular Weight418.99 g/mol
Exact Mass418.05
IUPAC Name6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C13H22N2O5S3.ClH/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);1H
InChIKeySWFPQSHPGSTLFN-UHFFFAOYSA-N
XLogP1.18
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 51.18
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;hydrochloride?
The IUPAC name of 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 67826121) is 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is SWFPQSHPGSTLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S3.ClH/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);1H.
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;hydrochloride?
6-(3-hydroxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 418.99 g/mol, XLogP of 1.18, 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;hydrochloride is sourced from PubChem (CID 67826121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).