(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

C16H13ClN2O3S — CID 11880851

IUPAC(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
SMILESCN1C(=O)[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@H]2c2cccs2)C1=O
InChIInChI=1S/C16H13ClN2O3S/c1-18-15(20)12-13(11-3-2-8-23-11)19(22-14(12)16(18)21)10-6-4-9(17)5-7-10/h2-8,12-14H,1H3/t12-,13+,14+/m1/s1
InChIKeyXMMQNOUKFCYDCF-RDBSUJKOSA-N
MW348.81 g/mol
LogP2.88
Rot. Bonds2

About (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

(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 (PubChem CID 11880851) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11880851
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name(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
SMILESCN1C(=O)[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@H]2c2cccs2)C1=O
InChIInChI=1S/C16H13ClN2O3S/c1-18-15(20)12-13(11-3-2-8-23-11)19(22-14(12)16(18)21)10-6-4-9(17)5-7-10/h2-8,12-14H,1H3/t12-,13+,14+/m1/s1
InChIKeyXMMQNOUKFCYDCF-RDBSUJKOSA-N
XLogP2.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.88
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,3aS,6aS)-5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589521
5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 646715
(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
(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)-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
(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
(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
(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,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,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
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@H]2c2cccs2)C1=O.
What is the InChIKey of (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?
The InChIKey is XMMQNOUKFCYDCF-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-18-15(20)12-13(11-3-2-8-23-11)19(22-14(12)16(18)21)10-6-4-9(17)5-7-10/h2-8,12-14H,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.81 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).