(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate

C30H34F2NO8PS3 — CID 168981930

IUPAC(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)C(=O)SCCOP(OCCSC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C30H34F2NO8PS3/c1-28(2,3)26(35)43-15-13-39-42(40-14-16-44-27(36)29(4,5)6)30(31,32)20-7-12-23-19(17-20)18-24(45-23)25(34)41-22-10-8-21(9-11-22)33(37)38/h7-12,17-18H,13-16H2,1-6H3
InChIKeyRHDCDRGMDJFTNP-UHFFFAOYSA-N
MW701.77 g/mol
LogP9.03
Rot. Bonds13

About (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate

(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate (PubChem CID 168981930) has the molecular formula C30H34F2NO8PS3 and a molecular weight of 701.77 g/mol. Its IUPAC name is (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate
PubChem CID168981930
Molecular FormulaC30H34F2NO8PS3
Molecular Weight701.77 g/mol
Exact Mass701.12
IUPAC Name(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)C(=O)SCCOP(OCCSC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C30H34F2NO8PS3/c1-28(2,3)26(35)43-15-13-39-42(40-14-16-44-27(36)29(4,5)6)30(31,32)20-7-12-23-19(17-20)18-24(45-23)25(34)41-22-10-8-21(9-11-22)33(37)38/h7-12,17-18H,13-16H2,1-6H3
InChIKeyRHDCDRGMDJFTNP-UHFFFAOYSA-N
XLogP9.03
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.77
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 169219146
[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
S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 169171026
S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126525314
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46574604
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
CID 9455300

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate (CID 168981930) is (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate is CC(C)(C)C(=O)SCCOP(OCCSC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc2c1.
What is the InChIKey of (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is RHDCDRGMDJFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2NO8PS3/c1-28(2,3)26(35)43-15-13-39-42(40-14-16-44-27(36)29(4,5)6)30(31,32)20-7-12-23-19(17-20)18-24(45-23)25(34)41-22-10-8-21(9-11-22)33(37)38/h7-12,17-18H,13-16H2,1-6H3.
What are the key properties of (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate?
(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 701.77 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168981930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).