methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H24N2O4S — CID 3217523

IUPACmethyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCCC1(C(=O)OC)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H24N2O4S/c1-3-4-12-22(21(27)28-2)17-16(18(23-22)15-11-8-13-29-15)19(25)24(20(17)26)14-9-6-5-7-10-14/h5-11,13,16-18,23H,3-4,12H2,1-2H3
InChIKeyQDRXQJBXGITEQC-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217523) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217523
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCCC1(C(=O)OC)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H24N2O4S/c1-3-4-12-22(21(27)28-2)17-16(18(23-22)15-11-8-13-29-15)19(25)24(20(17)26)14-9-6-5-7-10-14/h5-11,13,16-18,23H,3-4,12H2,1-2H3
InChIKeyQDRXQJBXGITEQC-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3S,3aS,6aR)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720760
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 (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
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911700
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766162
methyl (1S,3S,3aS,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321513
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
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322117
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 (1S,3R,3aR,6aS)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901731
dimethyl 5-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 102238874

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of 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) is methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCCC1(C(=O)OC)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is QDRXQJBXGITEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-4-12-22(21(27)28-2)17-16(18(23-22)15-11-8-13-29-15)19(25)24(20(17)26)14-9-6-5-7-10-14/h5-11,13,16-18,23H,3-4,12H2,1-2H3.
What are the key properties of methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).