ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C22H24N2O7S2 — CID 55567601

IUPACethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C22H24N2O7S2/c1-3-31-22(27)19-16-8-9-33(28,29)12-17(16)32-21(19)23-20(26)13-10-18(25)24(11-13)14-4-6-15(30-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,23,26)
InChIKeyBVTUHFZAKMAVHE-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 55567601) has the molecular formula C22H24N2O7S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID55567601
Molecular FormulaC22H24N2O7S2
Molecular Weight492.58 g/mol
Exact Mass492.10
IUPAC Nameethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C22H24N2O7S2/c1-3-31-22(27)19-16-8-9-33(28,29)12-17(16)32-21(19)23-20(26)13-10-18(25)24(11-13)14-4-6-15(30-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,23,26)
InChIKeyBVTUHFZAKMAVHE-UHFFFAOYSA-N
XLogP2.40
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6493237
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739197
ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17118730
ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 18139858
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 17309359
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
methyl 5-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 35748488
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94843087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 55567601) is ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is BVTUHFZAKMAVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S2/c1-3-31-22(27)19-16-8-9-33(28,29)12-17(16)32-21(19)23-20(26)13-10-18(25)24(11-13)14-4-6-15(30-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 55567601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).