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

C15H27ClN2O6S4 — CID 67826421

IUPAC(4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCN[C@H]1C[C@H](CCCS(=O)CCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C15H26N2O6S4.ClH/c1-2-5-17-13-9-11(4-3-7-25(19)8-6-18)26(20,21)15-12(13)10-14(24-15)27(16,22)23;/h10-11,13,17-18H,2-9H2,1H3,(H2,16,22,23);1H/t11-,13-,25?;/m0./s1
InChIKeyCHARTFMBJOOPNC-MGADZNPYSA-N
MW495.11 g/mol
LogP0.93
Rot. Bonds10

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

(4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 67826421) has the molecular formula C15H27ClN2O6S4 and a molecular weight of 495.11 g/mol. Its IUPAC name is (4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-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-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID67826421
Molecular FormulaC15H27ClN2O6S4
Molecular Weight495.11 g/mol
Exact Mass494.04
IUPAC Name(4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCN[C@H]1C[C@H](CCCS(=O)CCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C15H26N2O6S4.ClH/c1-2-5-17-13-9-11(4-3-7-25(19)8-6-18)26(20,21)15-12(13)10-14(24-15)27(16,22)23;/h10-11,13,17-18H,2-9H2,1H3,(H2,16,22,23);1H/t11-,13-,25?;/m0./s1
InChIKeyCHARTFMBJOOPNC-MGADZNPYSA-N
XLogP0.93
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.11
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-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-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 67826421) is (4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-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-(2-hydroxyethylsulfinyl)propyl]-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-(2-hydroxyethylsulfinyl)propyl]-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(=O)CCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of (4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is CHARTFMBJOOPNC-MGADZNPYSA-N. The full InChI is InChI=1S/C15H26N2O6S4.ClH/c1-2-5-17-13-9-11(4-3-7-25(19)8-6-18)26(20,21)15-12(13)10-14(24-15)27(16,22)23;/h10-11,13,17-18H,2-9H2,1H3,(H2,16,22,23);1H/t11-,13-,25?;/m0./s1.
What are the key properties of (4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
(4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 495.11 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[3-(2-hydroxyethylsulfinyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 67826421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).