tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate

C27H31F2N2O5PS — CID 89100408

About tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate

tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate (PubChem CID 89100408) has the molecular formula C27H31F2N2O5PS and a molecular weight of 564.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate
• PubChem CID: 89100408
• Molecular Formula: C27H31F2N2O5PS
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.17
• IUPAC Name: tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate
• SMILES: Cc1ccc2scc(C(C(=O)N/C=C/c3ccc(F)c(F)c3)P(C)(=O)OCCNC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C27H31F2N2O5PS/c1-17-6-9-23-19(14-17)20(16-38-23)24(25(32)30-11-10-18-7-8-21(28)22(29)15-18)37(5,34)35-13-12-31-26(33)36-27(2,3)4/h6-11,14-16,24H,12-13H2,1-5H3,(H,30,32)(H,31,33)/b11-10+
• InChIKey: SNKNXZWYOJZJGD-ZHACJKMWSA-N
• XLogP: 6.77
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate (CID 89100408) is tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate is Cc1ccc2scc(C(C(=O)N/C=C/c3ccc(F)c(F)c3)P(C)(=O)OCCNC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate?

The InChIKey is SNKNXZWYOJZJGD-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H31F2N2O5PS/c1-17-6-9-23-19(14-17)20(16-38-23)24(25(32)30-11-10-18-7-8-21(28)22(29)15-18)37(5,34)35-13-12-31-26(33)36-27(2,3)4/h6-11,14-16,24H,12-13H2,1-5H3,(H,30,32)(H,31,33)/b11-10+.

What are the key properties of tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate?

tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate has a molecular weight of 564.59 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-1-(5-methyl-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphoryl]oxyethyl]carbamate is sourced from PubChem (CID 89100408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).