(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H17ClN2O3S — CID 6974216

IUPAC(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-13-4-8-15(9-5-13)24-21(26)18-19(17-3-2-12-29-17)25(28-20(18)22(24)27)16-10-6-14(23)7-11-16/h2-12,18-20H,1H3/t18-,19-,20-/m1/s1
InChIKeyKCHGDRJDKWKBQG-VAMGGRTRSA-N
MW424.91 g/mol
LogP4.76
Rot. Bonds3

About (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6974216) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6974216
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-13-4-8-15(9-5-13)24-21(26)18-19(17-3-2-12-29-17)25(28-20(18)22(24)27)16-10-6-14(23)7-11-16/h2-12,18-20H,1H3/t18-,19-,20-/m1/s1
InChIKeyKCHGDRJDKWKBQG-VAMGGRTRSA-N
XLogP4.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-5-(4-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880690
(3S,3aS,6aS)-2-(4-chlorophenyl)-5-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6547162
(3R,3aR,6aS)-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880709
(3S,3aS,6aS)-5-(4-chlorophenyl)-2-(2-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711811
(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124712180
ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 1188605
(3R,3aR,6aS)-2-(4-chlorophenyl)-5-methyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880851
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1322900
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11918391
(3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1042839
(3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880843

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6974216) is (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1.
What is the InChIKey of (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KCHGDRJDKWKBQG-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-13-4-8-15(9-5-13)24-21(26)18-19(17-3-2-12-29-17)25(28-20(18)22(24)27)16-10-6-14(23)7-11-16/h2-12,18-20H,1H3/t18-,19-,20-/m1/s1.
What are the key properties of (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 424.91 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6974216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).