methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C21H22N2O5S — CID 11902071

IUPACmethyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)OC)N[C@H]2c1cccs1
InChIInChI=1S/C21H22N2O5S/c1-3-23-18(25)15-16(19(23)26)21(20(27)28-2,11-12-6-8-13(24)9-7-12)22-17(15)14-5-4-10-29-14/h4-10,15-17,22,24H,3,11H2,1-2H3/t15-,16-,17-,21+/m0/s1
InChIKeyOVMFQWRYXSAZGP-NWZZKEMCSA-N
MW414.48 g/mol
LogP1.87
Rot. Bonds5

About methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11902071) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID11902071
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)OC)N[C@H]2c1cccs1
InChIInChI=1S/C21H22N2O5S/c1-3-23-18(25)15-16(19(23)26)21(20(27)28-2,11-12-6-8-13(24)9-7-12)22-17(15)14-5-4-10-29-14/h4-10,15-17,22,24H,3,11H2,1-2H3/t15-,16-,17-,21+/m0/s1
InChIKeyOVMFQWRYXSAZGP-NWZZKEMCSA-N
XLogP1.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11902071) is methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)OC)N[C@H]2c1cccs1.
What is the InChIKey of methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OVMFQWRYXSAZGP-NWZZKEMCSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-23-18(25)15-16(19(23)26)21(20(27)28-2,11-12-6-8-13(24)9-7-12)22-17(15)14-5-4-10-29-14/h4-10,15-17,22,24H,3,11H2,1-2H3/t15-,16-,17-,21+/m0/s1.
What are the key properties of methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aS)-5-ethyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11902071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).