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

C23H19ClN2O6S — CID 42353640

IUPACmethyl 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
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccco3)C2=O)sc(C)c1C
InChIInChI=1S/C23H19ClN2O6S/c1-11-12(2)33-22(16(11)23(29)30-3)25-20(27)17-18(15-5-4-10-31-15)26(32-19(17)21(25)28)14-8-6-13(24)7-9-14/h4-10,17-19H,1-3H3/t17-,18-,19+/m0/s1
InChIKeyQAFGMPZFOYDIMG-GBESFXJTSA-N
MW486.93 g/mol
LogP4.45
Rot. Bonds4

About 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

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 (PubChem CID 42353640) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID42353640
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccco3)C2=O)sc(C)c1C
InChIInChI=1S/C23H19ClN2O6S/c1-11-12(2)33-22(16(11)23(29)30-3)25-20(27)17-18(15-5-4-10-31-15)26(32-19(17)21(25)28)14-8-6-13(24)7-9-14/h4-10,17-19H,1-3H3/t17-,18-,19+/m0/s1
InChIKeyQAFGMPZFOYDIMG-GBESFXJTSA-N
XLogP4.45
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6983881
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7118670
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
ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 6551799
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551798
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6970358
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 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,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 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,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 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98375041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccco3)C2=O)sc(C)c1C.
What is the InChIKey of 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?
The InChIKey is QAFGMPZFOYDIMG-GBESFXJTSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c1-11-12(2)33-22(16(11)23(29)30-3)25-20(27)17-18(15-5-4-10-31-15)26(32-19(17)21(25)28)14-8-6-13(24)7-9-14/h4-10,17-19H,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.93 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42353640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).