ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate

C18H24N2O5S — CID 10022675

IUPACethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate
SMILESCCOC(=O)C1C2C1(c1ccc(OC)cc1)C(N(CC)CC)=NS2(=O)=O
InChIInChI=1S/C18H24N2O5S/c1-5-20(6-2)17-18(12-8-10-13(24-4)11-9-12)14(16(21)25-7-3)15(18)26(22,23)19-17/h8-11,14-15H,5-7H2,1-4H3
InChIKeyRKCHNDISVJFFFT-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.58
Rot. Bonds6

About ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate

ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate (PubChem CID 10022675) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate
PubChem CID10022675
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate
SMILESCCOC(=O)C1C2C1(c1ccc(OC)cc1)C(N(CC)CC)=NS2(=O)=O
InChIInChI=1S/C18H24N2O5S/c1-5-20(6-2)17-18(12-8-10-13(24-4)11-9-12)14(16(21)25-7-3)15(18)26(22,23)19-17/h8-11,14-15H,5-7H2,1-4H3
InChIKeyRKCHNDISVJFFFT-UHFFFAOYSA-N
XLogP1.58
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate with MolForge

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Related Compounds

ethyl 4-ethyl-1-(4-methoxyphenyl)bicyclo[1.1.0]butane-2-carboxylate
CID 140932210
cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 102414455
ethyl 4-[[4-(diethylamino)-6-(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 23265613
ethyl 4-methoxybenzoate;hydrochloride
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CID 135004849
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane
CID 139192412
ethyl 2-(4-methoxyphenyl)selanylacetate
CID 10635957
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The IUPAC name of ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate (CID 10022675) is ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate.
What is the SMILES notation for ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The canonical SMILES for ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate is CCOC(=O)C1C2C1(c1ccc(OC)cc1)C(N(CC)CC)=NS2(=O)=O.
What is the InChIKey of ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The InChIKey is RKCHNDISVJFFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-20(6-2)17-18(12-8-10-13(24-4)11-9-12)14(16(21)25-7-3)15(18)26(22,23)19-17/h8-11,14-15H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate?
ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate is sourced from PubChem (CID 10022675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).