N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine

C12H18NO2S2+ — CID 90734453

IUPACN-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
SMILESCC=C1C=C2C(=[S+]1)S(=O)(=O)C(C)CC2NCC
InChIInChI=1S/C12H18NO2S2/c1-4-9-7-10-11(13-5-2)6-8(3)17(14,15)12(10)16-9/h4,7-8,11,13H,5-6H2,1-3H3/q+1
InChIKeyUNFIQICZBCBCAE-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.23
Rot. Bonds2

About N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine

N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine (PubChem CID 90734453) has the molecular formula C12H18NO2S2+ and a molecular weight of 272.41 g/mol. Its IUPAC name is N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine.

Molecular Properties

Compound NameN-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
PubChem CID90734453
Molecular FormulaC12H18NO2S2+
Molecular Weight272.41 g/mol
Exact Mass272.08
IUPAC NameN-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
SMILESCC=C1C=C2C(=[S+]1)S(=O)(=O)C(C)CC2NCC
InChIInChI=1S/C12H18NO2S2/c1-4-9-7-10-11(13-5-2)6-8(3)17(14,15)12(10)16-9/h4,7-8,11,13H,5-6H2,1-3H3/q+1
InChIKeyUNFIQICZBCBCAE-UHFFFAOYSA-N
XLogP1.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(2S,4S)-4-(ethylamino)-N,2-dimethyl-1,1-dioxo-7-sulfanylidene-3,4-dihydro-2H-cyclopenta[b]thiopyran-6-sulfonamide
CID 89060388
4-(ethylamino)-6-methyl-3,4-dihydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 140996252
N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
CID 143091925
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342384
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342866
CID 23644312
CID 23644312
1-(cyclopenten-1-yl)-N-ethyl-2-methylsulfonylethanamine
CID 64019730
N-[1-(cyclopenten-1-yl)-2-methylsulfonylethyl]propan-1-amine
CID 64019732
N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518817

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine?
The IUPAC name of N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine (CID 90734453) is N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine.
What is the SMILES notation for N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine?
The canonical SMILES for N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine is CC=C1C=C2C(=[S+]1)S(=O)(=O)C(C)CC2NCC.
What is the InChIKey of N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine?
The InChIKey is UNFIQICZBCBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2S2/c1-4-9-7-10-11(13-5-2)6-8(3)17(14,15)12(10)16-9/h4,7-8,11,13H,5-6H2,1-3H3/q+1.
What are the key properties of N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine?
N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine has a molecular weight of 272.41 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine is sourced from PubChem (CID 90734453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).