ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C18H25N2O4S2+ — CID 11902114

IUPACethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C18H24N2O4S2/c1-4-20-15(21)12-13(16(20)22)18(8-10-25-3,17(23)24-5-2)19-14(12)11-7-6-9-26-11/h6-7,9,12-14,19H,4-5,8,10H2,1-3H3/p+1/t12-,13-,14+,18+/m0/s1
InChIKeyKRTCYYRPZHMFNL-UYAYXHRUSA-O
MW397.54 g/mol
LogP1.04
Rot. Bonds7

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

ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 11902114) has the molecular formula C18H25N2O4S2+ and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID11902114
Molecular FormulaC18H25N2O4S2+
Molecular Weight397.54 g/mol
Exact Mass397.13
IUPAC Nameethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C18H24N2O4S2/c1-4-20-15(21)12-13(16(20)22)18(8-10-25-3,17(23)24-5-2)19-14(12)11-7-6-9-26-11/h6-7,9,12-14,19H,4-5,8,10H2,1-3H3/p+1/t12-,13-,14+,18+/m0/s1
InChIKeyKRTCYYRPZHMFNL-UYAYXHRUSA-O
XLogP1.04
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 11902114) is ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(CC)C(=O)[C@H]21.
What is the InChIKey of ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is KRTCYYRPZHMFNL-UYAYXHRUSA-O. The full InChI is InChI=1S/C18H24N2O4S2/c1-4-20-15(21)12-13(16(20)22)18(8-10-25-3,17(23)24-5-2)19-14(12)11-7-6-9-26-11/h6-7,9,12-14,19H,4-5,8,10H2,1-3H3/p+1/t12-,13-,14+,18+/m0/s1.
What are the key properties of ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 11902114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).