ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C18H24N2O4S — CID 100911777

IUPACethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C18H24N2O4S/c1-4-9-18(17(23)24-6-3)13-12(15(21)20(5-2)16(13)22)14(19-18)11-8-7-10-25-11/h7-8,10,12-14,19H,4-6,9H2,1-3H3/t12-,13-,14-,18+/m1/s1
InChIKeyJMAYTTKKIKIUGQ-MMQJMDILSA-N
MW364.47 g/mol
LogP2.12
Rot. Bonds6

About ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 100911777) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID100911777
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C18H24N2O4S/c1-4-9-18(17(23)24-6-3)13-12(15(21)20(5-2)16(13)22)14(19-18)11-8-7-10-25-11/h7-8,10,12-14,19H,4-6,9H2,1-3H3/t12-,13-,14-,18+/m1/s1
InChIKeyJMAYTTKKIKIUGQ-MMQJMDILSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217445
ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401149
ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401566
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901801
ethyl (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765789
methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902071
methyl (1R,3R,3aS,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401694
3,5-dibutyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866670
methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217482
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
ethyl (1S,3R,3aR,6aS)-3,5-diethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765812
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322206

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 100911777) is ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JMAYTTKKIKIUGQ-MMQJMDILSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-9-18(17(23)24-6-3)13-12(15(21)20(5-2)16(13)22)14(19-18)11-8-7-10-25-11/h7-8,10,12-14,19H,4-6,9H2,1-3H3/t12-,13-,14-,18+/m1/s1.
What are the key properties of ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 100911777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).