tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate

C33H33FN2O4S — CID 158014965

About tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate (PubChem CID 158014965) has the molecular formula C33H33FN2O4S and a molecular weight of 572.70 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate
• PubChem CID: 158014965
• Molecular Formula: C33H33FN2O4S
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.21
• IUPAC Name: tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate
• SMILES: [C-]#[N+]c1ccc2c(Oc3ccc(CCN(CC)C(=O)OC(C)(C)C)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1
• InChI: InChI=1S/C33H33FN2O4S/c1-8-36(32(38)40-33(4,5)6)16-15-22-9-12-25(13-10-22)39-30-26-14-11-24(35-7)19-27(26)41-31(30)29(37)28-20(2)17-23(34)18-21(28)3/h9-14,17-19H,8,15-16H2,1-6H3
• InChIKey: VXBJBNROFCUZRY-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 60.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate (CID 158014965) is tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate is [C-]#[N+]c1ccc2c(Oc3ccc(CCN(CC)C(=O)OC(C)(C)C)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.

What is the InChIKey of tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate?

The InChIKey is VXBJBNROFCUZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O4S/c1-8-36(32(38)40-33(4,5)6)16-15-22-9-12-25(13-10-22)39-30-26-14-11-24(35-7)19-27(26)41-31(30)29(37)28-20(2)17-23(34)18-21(28)3/h9-14,17-19H,8,15-16H2,1-6H3.

What are the key properties of tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate?

tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate has a molecular weight of 572.70 g/mol, XLogP of 9.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 158014965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).