methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate

C25H22N2O5S — CID 3481010

IUPACmethyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3C2=O)sc(C)c1C
InChIInChI=1S/C25H22N2O5S/c1-14-15(2)33-24(18(14)25(30)31-3)26-22(28)19-20(16-10-6-4-7-11-16)27(32-21(19)23(26)29)17-12-8-5-9-13-17/h4-13,19-21H,1-3H3
InChIKeyJUJAPQYUNVFBIH-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.20
Rot. Bonds4

About methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3481010) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate
PubChem CID3481010
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namemethyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3C2=O)sc(C)c1C
InChIInChI=1S/C25H22N2O5S/c1-14-15(2)33-24(18(14)25(30)31-3)26-22(28)19-20(16-10-6-4-7-11-16)27(32-21(19)23(26)29)17-12-8-5-9-13-17/h4-13,19-21H,1-3H3
InChIKeyJUJAPQYUNVFBIH-UHFFFAOYSA-N
XLogP4.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3S,3aR,6aS)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 1384595
methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 98137487
methyl 4,5-dimethyl-2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-3-carboxylate
CID 5004394
methyl 2-[(3R,3aS,6aR)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 1188553
methyl 2-[(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 42353640
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
methyl 2-[(3R,3aS,6aR)-2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1188626
methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
CID 98171736
methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98390416

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate (CID 3481010) is methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3C2=O)sc(C)c1C.
What is the InChIKey of methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JUJAPQYUNVFBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-14-15(2)33-24(18(14)25(30)31-3)26-22(28)19-20(16-10-6-4-7-11-16)27(32-21(19)23(26)29)17-12-8-5-9-13-17/h4-13,19-21H,1-3H3.
What are the key properties of methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate?
methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3481010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).