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

C12H19ClN2O4S3 — CID 67917732

IUPAC(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESC=CC[C@@H]1C[C@@H](NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O.Cl
InChIInChI=1S/C12H18N2O4S3.ClH/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16;/h3,7-8,10,14H,1,4-6H2,2H3,(H2,13,17,18);1H/t8-,10-;/m1./s1
InChIKeyBXXOBGYDODMYSK-GHXDPTCOSA-N
MW386.95 g/mol
LogP1.59
Rot. Bonds5

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

(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 67917732) has the molecular formula C12H19ClN2O4S3 and a molecular weight of 386.95 g/mol. Its IUPAC name is (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID67917732
Molecular FormulaC12H19ClN2O4S3
Molecular Weight386.95 g/mol
Exact Mass386.02
IUPAC Name(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESC=CC[C@@H]1C[C@@H](NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O.Cl
InChIInChI=1S/C12H18N2O4S3.ClH/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16;/h3,7-8,10,14H,1,4-6H2,2H3,(H2,13,17,18);1H/t8-,10-;/m1./s1
InChIKeyBXXOBGYDODMYSK-GHXDPTCOSA-N
XLogP1.59
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 67917732) is (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is C=CC[C@@H]1C[C@@H](NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O.Cl.
What is the InChIKey of (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is BXXOBGYDODMYSK-GHXDPTCOSA-N. The full InChI is InChI=1S/C12H18N2O4S3.ClH/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16;/h3,7-8,10,14H,1,4-6H2,2H3,(H2,13,17,18);1H/t8-,10-;/m1./s1.
What are the key properties of (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 67917732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).