[2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone

C29H28F2N2O2S — CID 153006892

About [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone

[2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone (PubChem CID 153006892) has the molecular formula C29H28F2N2O2S and a molecular weight of 506.62 g/mol. Its IUPAC name is [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone
• PubChem CID: 153006892
• Molecular Formula: C29H28F2N2O2S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.18
• IUPAC Name: [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone
• SMILES: C=C(C)C(F)(F)c1ccccc1C(=O)c1sc2cc(O)ccc2c1Nc1ccc(CCNCC)cc1
• InChI: InChI=1S/C29H28F2N2O2S/c1-4-32-16-15-19-9-11-20(12-10-19)33-26-23-14-13-21(34)17-25(23)36-28(26)27(35)22-7-5-6-8-24(22)29(30,31)18(2)3/h5-14,17,32-34H,2,4,15-16H2,1,3H3
• InChIKey: UZHGSJWTPYWPQB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone?

The IUPAC name of [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone (CID 153006892) is [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone?

The canonical SMILES for [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone is C=C(C)C(F)(F)c1ccccc1C(=O)c1sc2cc(O)ccc2c1Nc1ccc(CCNCC)cc1.

What is the InChIKey of [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone?

The InChIKey is UZHGSJWTPYWPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O2S/c1-4-32-16-15-19-9-11-20(12-10-19)33-26-23-14-13-21(34)17-25(23)36-28(26)27(35)22-7-5-6-8-24(22)29(30,31)18(2)3/h5-14,17,32-34H,2,4,15-16H2,1,3H3.

What are the key properties of [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone?

[2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone has a molecular weight of 506.62 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,1-difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 153006892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).