(4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride

C10H19ClN2O4S3 — CID 118856664

IUPAC(4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCN[C@H]1C[C@@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)C=C21.Cl
InChIInChI=1S/C10H18N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8+,9?,10?;/m1./s1
InChIKeyQGBNACCGSDCDNP-VBJZZQLHSA-N
MW362.93 g/mol
LogP0.21
Rot. Bonds3

About (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride

(4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 118856664) has the molecular formula C10H19ClN2O4S3 and a molecular weight of 362.93 g/mol. Its IUPAC name is (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID118856664
Molecular FormulaC10H19ClN2O4S3
Molecular Weight362.93 g/mol
Exact Mass362.02
IUPAC Name(4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCN[C@H]1C[C@@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)C=C21.Cl
InChIInChI=1S/C10H18N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8+,9?,10?;/m1./s1
InChIKeyQGBNACCGSDCDNP-VBJZZQLHSA-N
XLogP0.21
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride with MolForge

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Related Compounds

(2R,4R)-4-(ethylamino)-2-methyl-1,1-dioxo-2,3,4,7-tetrahydrocyclopenta[b]thiopyran-6-sulfonamide
CID 146163298
(4S,6S)-4-(Ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 24870935
(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 68990769
(4S,6S)-4-(ethylamino)-6-methyl-1,1-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 69713443
(6S)-4-(ethylamino)-6-methyl-7,7-dioxo-6,7a-dihydro-5H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 87513858
4-(ethylamino)-6-methyl-7,7-dioxo-4,7a-dihydro-3aH-thieno[2,3-b]thiopyran-2-sulfonamide
CID 87681209
(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,7a-dihydro-3aH-thieno[2,3-b]thiopyran-2-sulfonamide
CID 87683168
6-(2-ethoxyethyl)-4-(ethylamino)-7,7-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 88446733
(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide
CID 89060388
N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
CID 90734453
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-sulfonamide
CID 91973858
4-(ethylamino)-6-methyl-3,4-dihydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 140996252

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 118856664) is (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCN[C@H]1C[C@@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)C=C21.Cl.
What is the InChIKey of (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is QGBNACCGSDCDNP-VBJZZQLHSA-N. The full InChI is InChI=1S/C10H18N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8+,9?,10?;/m1./s1.
What are the key properties of (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
(4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 118856664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).