5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid

C22H27F2O9PS — CID 169218997

IUPAC5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid
SMILESCCOC(=O)CCCOP(=O)(OCCCC(=O)OCC)C(F)(F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C22H27F2O9PS/c1-3-30-19(25)7-5-11-32-34(29,33-12-6-8-20(26)31-4-2)22(23,24)16-9-10-17-15(13-16)14-18(35-17)21(27)28/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,27,28)
InChIKeyNWGNTGQNFALAPU-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.56
Rot. Bonds15

About 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid

5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 169218997) has the molecular formula C22H27F2O9PS and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID169218997
Molecular FormulaC22H27F2O9PS
Molecular Weight536.49 g/mol
Exact Mass536.11
IUPAC Name5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid
SMILESCCOC(=O)CCCOP(=O)(OCCCC(=O)OCC)C(F)(F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C22H27F2O9PS/c1-3-30-19(25)7-5-11-32-34(29,33-12-6-8-20(26)31-4-2)22(23,24)16-9-10-17-15(13-16)14-18(35-17)21(27)28/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,27,28)
InChIKeyNWGNTGQNFALAPU-UHFFFAOYSA-N
XLogP5.56
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169067551
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
CID 169170745
5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169218934
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
[[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170209523
[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 169218995
butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 176768677
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459
[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
CID 169170938

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid (CID 169218997) is 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid is CCOC(=O)CCCOP(=O)(OCCCC(=O)OCC)C(F)(F)c1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NWGNTGQNFALAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2O9PS/c1-3-30-19(25)7-5-11-32-34(29,33-12-6-8-20(26)31-4-2)22(23,24)16-9-10-17-15(13-16)14-18(35-17)21(27)28/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,27,28).
What are the key properties of 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid?
5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 536.49 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169218997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).