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

C14H25ClN2O5S4 — CID 67826400

IUPAC(4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCN[C@H]1C[C@H](CCCS(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H24N2O5S4.ClH/c1-3-6-16-12-8-10(5-4-7-23(2)17)24(18,19)14-11(12)9-13(22-14)25(15,20)21;/h9-10,12,16H,3-8H2,1-2H3,(H2,15,20,21);1H/t10-,12-,23?;/m0./s1
InChIKeySKPMYXUWQZSGPD-AJNHLNTLSA-N
MW465.08 g/mol
LogP1.56
Rot. Bonds8

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

(4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 67826400) has the molecular formula C14H25ClN2O5S4 and a molecular weight of 465.08 g/mol. Its IUPAC name is (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID67826400
Molecular FormulaC14H25ClN2O5S4
Molecular Weight465.08 g/mol
Exact Mass464.03
IUPAC Name(4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCN[C@H]1C[C@H](CCCS(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H24N2O5S4.ClH/c1-3-6-16-12-8-10(5-4-7-23(2)17)24(18,19)14-11(12)9-13(22-14)25(15,20)21;/h9-10,12,16H,3-8H2,1-2H3,(H2,15,20,21);1H/t10-,12-,23?;/m0./s1
InChIKeySKPMYXUWQZSGPD-AJNHLNTLSA-N
XLogP1.56
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.08
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride with MolForge

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Related Compounds

Dorzolamide
CID 5284549
Dorzolamide Hydrochloride
CID 6918132
Sezolamide Hydrochloride
CID 60692
Sezolamide
CID 60693
4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide
CID 3154
(4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 92087
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide
CID 5288859
(4R,6S)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 6604453
N-Deethyldorzolamide
CID 3074858
Trans-5,6-dihydro-4-ethylamino-6-(n-propyl)-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide
CID 9863339
(4S,6R)-6-ethyl-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 44266117
4-((R)-Ethylamino)-6-(3-methoxy-propyl)-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide
CID 11794308

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 67826400) is (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCCN[C@H]1C[C@H](CCCS(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is SKPMYXUWQZSGPD-AJNHLNTLSA-N. The full InChI is InChI=1S/C14H24N2O5S4.ClH/c1-3-6-16-12-8-10(5-4-7-23(2)17)24(18,19)14-11(12)9-13(22-14)25(15,20)21;/h9-10,12,16H,3-8H2,1-2H3,(H2,15,20,21);1H/t10-,12-,23?;/m0./s1.
What are the key properties of (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
(4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 465.08 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(3-methylsulfinylpropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 67826400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).