2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide

C21H23N3O5S — CID 134082911

IUPAC2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cccc(C2C3C(=O)N(C)C(=O)C3ON2CC(=O)NCCc2cccs2)c1
InChIInChI=1S/C21H23N3O5S/c1-23-20(26)17-18(13-5-3-6-14(11-13)28-2)24(29-19(17)21(23)27)12-16(25)22-9-8-15-7-4-10-30-15/h3-7,10-11,17-19H,8-9,12H2,1-2H3,(H,22,25)
InChIKeyOMPZKNRKAITRQB-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.39
Rot. Bonds7

About 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 134082911) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID134082911
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cccc(C2C3C(=O)N(C)C(=O)C3ON2CC(=O)NCCc2cccs2)c1
InChIInChI=1S/C21H23N3O5S/c1-23-20(26)17-18(13-5-3-6-14(11-13)28-2)24(29-19(17)21(23)27)12-16(25)22-9-8-15-7-4-10-30-15/h3-7,10-11,17-19H,8-9,12H2,1-2H3,(H,22,25)
InChIKeyOMPZKNRKAITRQB-UHFFFAOYSA-N
XLogP1.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 134082911) is 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide is COc1cccc(C2C3C(=O)N(C)C(=O)C3ON2CC(=O)NCCc2cccs2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is OMPZKNRKAITRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-23-20(26)17-18(13-5-3-6-14(11-13)28-2)24(29-19(17)21(23)27)12-16(25)22-9-8-15-7-4-10-30-15/h3-7,10-11,17-19H,8-9,12H2,1-2H3,(H,22,25).
What are the key properties of 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 134082911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).