methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

C22H23NO4S — CID 134954028

IUPACmethyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)[C@@](C)(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C22H23NO4S/c1-21(12-13-8-5-4-6-9-13)18(24)15-16(19(21)25)22(2,20(26)27-3)23-17(15)14-10-7-11-28-14/h4-11,15-17,23H,12H2,1-3H3/t15-,16-,17-,21-,22-/m1/s1
InChIKeyQIBCQHZSQNYTDL-IYTCPKSSSA-N
MW397.50 g/mol
LogP2.96
Rot. Bonds4

About methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 134954028) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID134954028
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namemethyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)[C@@](C)(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C22H23NO4S/c1-21(12-13-8-5-4-6-9-13)18(24)15-16(19(21)25)22(2,20(26)27-3)23-17(15)14-10-7-11-28-14/h4-11,15-17,23H,12H2,1-3H3/t15-,16-,17-,21-,22-/m1/s1
InChIKeyQIBCQHZSQNYTDL-IYTCPKSSSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 134954028) is methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)[C@@](C)(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is QIBCQHZSQNYTDL-IYTCPKSSSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-21(12-13-8-5-4-6-9-13)18(24)15-16(19(21)25)22(2,20(26)27-3)23-17(15)14-10-7-11-28-14/h4-11,15-17,23H,12H2,1-3H3/t15-,16-,17-,21-,22-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 134954028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).