2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C27H23N3O3S — CID 98375475

IUPAC2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C27H23N3O3S/c1-16-11-13-17(14-12-16)23-22-24(33-30(23)18-7-3-2-4-8-18)26(32)29(25(22)31)27-20(15-28)19-9-5-6-10-21(19)34-27/h2-4,7-8,11-14,22-24H,5-6,9-10H2,1H3/t22-,23+,24-/m1/s1
InChIKeyRGHRGTBKBUTSJT-TZRRMPRUSA-N
MW469.57 g/mol
LogP4.86
Rot. Bonds3

About 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 98375475) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID98375475
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C27H23N3O3S/c1-16-11-13-17(14-12-16)23-22-24(33-30(23)18-7-3-2-4-8-18)26(32)29(25(22)31)27-20(15-28)19-9-5-6-10-21(19)34-27/h2-4,7-8,11-14,22-24H,5-6,9-10H2,1H3/t22-,23+,24-/m1/s1
InChIKeyRGHRGTBKBUTSJT-TZRRMPRUSA-N
XLogP4.86
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98232401
2-[(3R,3aS,6aS)-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-carbonitrile
CID 98375458
2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98375278
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
2-[(3S,3aR,6aS)-3-(furan-2-yl)-2-(2-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-carbonitrile
CID 124767264
2-[(3S,3aS,6aS)-3-(furan-2-yl)-2-(2-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-carbonitrile
CID 124767263
methyl 2-[(3R,3aR,6aS)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98137483
methyl 2-[(3S,3aS,6aR)-2-(2-methylphenyl)-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 100879339
ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98375482
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(3R,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98160675

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 98375475) is 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1.
What is the InChIKey of 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is RGHRGTBKBUTSJT-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-16-11-13-17(14-12-16)23-22-24(33-30(23)18-7-3-2-4-8-18)26(32)29(25(22)31)27-20(15-28)19-9-5-6-10-21(19)34-27/h2-4,7-8,11-14,22-24H,5-6,9-10H2,1H3/t22-,23+,24-/m1/s1.
What are the key properties of 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 469.57 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,6aR)-3-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 98375475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).