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

C12H21ClN2O5S3 — CID 67826123

IUPAC4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C12H20N2O5S3.ClH/c1-2-14-10-6-8(4-3-5-15)21(16,17)12-9(10)7-11(20-12)22(13,18)19;/h7-8,10,14-15H,2-6H2,1H3,(H2,13,18,19);1H
InChIKeyRAVWRJQVXPUABI-UHFFFAOYSA-N
MW404.96 g/mol
LogP0.79
Rot. Bonds6

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

4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 67826123) has the molecular formula C12H21ClN2O5S3 and a molecular weight of 404.96 g/mol. Its IUPAC name is 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID67826123
Molecular FormulaC12H21ClN2O5S3
Molecular Weight404.96 g/mol
Exact Mass404.03
IUPAC Name4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C12H20N2O5S3.ClH/c1-2-14-10-6-8(4-3-5-15)21(16,17)12-9(10)7-11(20-12)22(13,18)19;/h7-8,10,14-15H,2-6H2,1H3,(H2,13,18,19);1H
InChIKeyRAVWRJQVXPUABI-UHFFFAOYSA-N
XLogP0.79
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 67826123) is 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is RAVWRJQVXPUABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S3.ClH/c1-2-14-10-6-8(4-3-5-15)21(16,17)12-9(10)7-11(20-12)22(13,18)19;/h7-8,10,14-15H,2-6H2,1H3,(H2,13,18,19);1H.
What are the key properties of 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 67826123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).