(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate

C27H22F2NO8PS — CID 169219146

IUPAC(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
SMILESCC(C)OC(=O)COP(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C27H22F2NO8PS/c1-17(2)36-25(31)16-35-39(38-22-6-4-3-5-7-22)27(28,29)19-8-13-23-18(14-19)15-24(40-23)26(32)37-21-11-9-20(10-12-21)30(33)34/h3-15,17H,16H2,1-2H3
InChIKeyKSCTWJKWCPJPOH-UHFFFAOYSA-N
MW589.51 g/mol
LogP7.44
Rot. Bonds11

About (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate

(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 169219146) has the molecular formula C27H22F2NO8PS and a molecular weight of 589.51 g/mol. Its IUPAC name is (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID169219146
Molecular FormulaC27H22F2NO8PS
Molecular Weight589.51 g/mol
Exact Mass589.08
IUPAC Name(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
SMILESCC(C)OC(=O)COP(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C27H22F2NO8PS/c1-17(2)36-25(31)16-35-39(38-22-6-4-3-5-7-22)27(28,29)19-8-13-23-18(14-19)15-24(40-23)26(32)37-21-11-9-20(10-12-21)30(33)34/h3-15,17H,16H2,1-2H3
InChIKeyKSCTWJKWCPJPOH-UHFFFAOYSA-N
XLogP7.44
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate
CID 168981930
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
CID 169171007
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium
CID 176768583
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169219227
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 135588130
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46644835
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate (CID 169219146) is (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate is CC(C)OC(=O)COP(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2c1.
What is the InChIKey of (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is KSCTWJKWCPJPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2NO8PS/c1-17(2)36-25(31)16-35-39(38-22-6-4-3-5-7-22)27(28,29)19-8-13-23-18(14-19)15-24(40-23)26(32)37-21-11-9-20(10-12-21)30(33)34/h3-15,17H,16H2,1-2H3.
What are the key properties of (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 589.51 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 169219146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).