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

C12H21ClN2O6S3 — CID 67692893

IUPAC4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCNC1CC(COCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C12H20N2O6S3.ClH/c1-2-14-10-5-8(7-20-4-3-15)22(16,17)12-9(10)6-11(21-12)23(13,18)19;/h6,8,10,14-15H,2-5,7H2,1H3,(H2,13,18,19);1H
InChIKeyWIRPDHKAXBFDOE-UHFFFAOYSA-N
MW420.96 g/mol
LogP0.02
Rot. Bonds7

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

4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 67692893) has the molecular formula C12H21ClN2O6S3 and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID67692893
Molecular FormulaC12H21ClN2O6S3
Molecular Weight420.96 g/mol
Exact Mass420.03
IUPAC Name4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCNC1CC(COCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C12H20N2O6S3.ClH/c1-2-14-10-5-8(7-20-4-3-15)22(16,17)12-9(10)6-11(21-12)23(13,18)19;/h6,8,10,14-15H,2-5,7H2,1H3,(H2,13,18,19);1H
InChIKeyWIRPDHKAXBFDOE-UHFFFAOYSA-N
XLogP0.02
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 67692893) is 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCNC1CC(COCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is WIRPDHKAXBFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S3.ClH/c1-2-14-10-5-8(7-20-4-3-15)22(16,17)12-9(10)6-11(21-12)23(13,18)19;/h6,8,10,14-15H,2-5,7H2,1H3,(H2,13,18,19);1H.
What are the key properties of 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 67692893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).