[acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate

C25H27FNO8PS — CID 11455643

IUPAC[acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(CC[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2s1)OCOC(C)=O
InChIInChI=1S/C25H27FNO8PS/c1-17(28)32-15-34-36(31,35-16-33-18(2)29)11-10-22(13-19-6-5-8-21(26)12-19)27-25(30)24-14-20-7-3-4-9-23(20)37-24/h3-9,12,14,22H,10-11,13,15-16H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyNONFBSJBZFMPRJ-QFIPXVFZSA-N
MW551.53 g/mol
LogP5.04
Rot. Bonds13

About [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate

[acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate (PubChem CID 11455643) has the molecular formula C25H27FNO8PS and a molecular weight of 551.53 g/mol. Its IUPAC name is [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate
PubChem CID11455643
Molecular FormulaC25H27FNO8PS
Molecular Weight551.53 g/mol
Exact Mass551.12
IUPAC Name[acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(CC[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2s1)OCOC(C)=O
InChIInChI=1S/C25H27FNO8PS/c1-17(28)32-15-34-36(31,35-16-33-18(2)29)11-10-22(13-19-6-5-8-21(26)12-19)27-25(30)24-14-20-7-3-4-9-23(20)37-24/h3-9,12,14,22H,10-11,13,15-16H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyNONFBSJBZFMPRJ-QFIPXVFZSA-N
XLogP5.04
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Benzothiophene carboxamide, 18b
CID 11234712
3-Fluorophenylalanine derivative, 21b
CID 11418384
3-Methylphenylalanine derivative, 22b
CID 11750082
2,3-Difluorophenylalanine derivative, 23b
CID 44263415
(2r)-2-[(1-Benzothiophen-2-Ylcarbonyl)amino]-3-(3-Methylphenyl)propyl Phosphate
CID 49867168
(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
CID 49867169
CID 46883909
CID 46883909
[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate
CID 60048318
formic acid;N-[(2S)-1-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 46883945
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 172438866
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 172444704
N-[2-(dimethylamino)-2-(2-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 172452364

Frequently Asked Questions

What is the IUPAC name of [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate?
The IUPAC name of [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate (CID 11455643) is [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate.
What is the SMILES notation for [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate?
The canonical SMILES for [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate is CC(=O)OCOP(=O)(CC[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2s1)OCOC(C)=O.
What is the InChIKey of [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate?
The InChIKey is NONFBSJBZFMPRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FNO8PS/c1-17(28)32-15-34-36(31,35-16-33-18(2)29)11-10-22(13-19-6-5-8-21(26)12-19)27-25(30)24-14-20-7-3-4-9-23(20)37-24/h3-9,12,14,22H,10-11,13,15-16H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate?
[acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate has a molecular weight of 551.53 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxymethoxy-[(3R)-3-(1-benzothiophene-2-carbonylamino)-4-(3-fluorophenyl)butyl]phosphoryl]oxymethyl acetate is sourced from PubChem (CID 11455643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).