[4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate

C29H29F3N2O3S — CID 3662140

About [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate

[4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate (PubChem CID 3662140) has the molecular formula C29H29F3N2O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate
• PubChem CID: 3662140
• Molecular Formula: C29H29F3N2O3S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.19
• IUPAC Name: [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C=Nc2sc3c(c2C(=O)Nc2cccc(C(F)(F)F)c2)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C29H29F3N2O3S/c1-17(35)37-22-11-8-18(9-12-22)16-33-27-25(23-13-10-19(28(2,3)4)15-24(23)38-27)26(36)34-21-7-5-6-20(14-21)29(30,31)32/h5-9,11-12,14,16,19H,10,13,15H2,1-4H3,(H,34,36)
• InChIKey: SFDLZZJUVQENJR-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate?

The IUPAC name of [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate (CID 3662140) is [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate.

What is the SMILES notation for [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate?

The canonical SMILES for [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate is CC(=O)Oc1ccc(C=Nc2sc3c(c2C(=O)Nc2cccc(C(F)(F)F)c2)CCC(C(C)(C)C)C3)cc1.

What is the InChIKey of [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate?

The InChIKey is SFDLZZJUVQENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3S/c1-17(35)37-22-11-8-18(9-12-22)16-33-27-25(23-13-10-19(28(2,3)4)15-24(23)38-27)26(36)34-21-7-5-6-20(14-21)29(30,31)32/h5-9,11-12,14,16,19H,10,13,15H2,1-4H3,(H,34,36).

What are the key properties of [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate?

[4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate has a molecular weight of 542.62 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenyl] acetate is sourced from PubChem (CID 3662140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).