(E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one

C27H26N2O3S — CID 161266214

About (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one

(E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one (PubChem CID 161266214) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one
• PubChem CID: 161266214
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one
• SMILES: Nc1ccc(-c2cccs2)cc1CC(=O)/C=C/C=C1CCN(Cc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C27H26N2O3S/c28-24-8-7-21(27-5-2-12-33-27)14-22(24)15-23(30)4-1-3-19-10-11-29(16-19)17-20-6-9-25-26(13-20)32-18-31-25/h1-9,12-14H,10-11,15-18,28H2/b4-1+,19-3?
• InChIKey: UVBRGWVOADKVAU-QCCRIRBNSA-N
• XLogP: 5.23
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one?

The IUPAC name of (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one (CID 161266214) is (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one.

What is the SMILES notation for (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one?

The canonical SMILES for (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one is Nc1ccc(-c2cccs2)cc1CC(=O)/C=C/C=C1CCN(Cc2ccc3c(c2)OCO3)C1.

What is the InChIKey of (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one?

The InChIKey is UVBRGWVOADKVAU-QCCRIRBNSA-N. The full InChI is InChI=1S/C27H26N2O3S/c28-24-8-7-21(27-5-2-12-33-27)14-22(24)15-23(30)4-1-3-19-10-11-29(16-19)17-20-6-9-25-26(13-20)32-18-31-25/h1-9,12-14H,10-11,15-18,28H2/b4-1+,19-3?.

What are the key properties of (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one?

(E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one has a molecular weight of 458.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one is sourced from PubChem (CID 161266214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).