prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate

C17H20FO5PS — CID 168982340

IUPACprop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc([C@H](F)P(=O)(OCC)OCC)ccc2s1
InChIInChI=1S/C17H20FO5PS/c1-4-9-21-17(19)15-11-13-10-12(7-8-14(13)25-15)16(18)24(20,22-5-2)23-6-3/h4,7-8,10-11,16H,1,5-6,9H2,2-3H3/t16-/m1/s1
InChIKeyMEDUSDLHLLNWCI-MRXNPFEDSA-N
MW386.38 g/mol
LogP5.48
Rot. Bonds9

About prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate

prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 168982340) has the molecular formula C17H20FO5PS and a molecular weight of 386.38 g/mol. Its IUPAC name is prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
PubChem CID168982340
Molecular FormulaC17H20FO5PS
Molecular Weight386.38 g/mol
Exact Mass386.08
IUPAC Nameprop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc([C@H](F)P(=O)(OCC)OCC)ccc2s1
InChIInChI=1S/C17H20FO5PS/c1-4-9-21-17(19)15-11-13-10-12(7-8-14(13)25-15)16(18)24(20,22-5-2)23-6-3/h4,7-8,10-11,16H,1,5-6,9H2,2-3H3/t16-/m1/s1
InChIKeyMEDUSDLHLLNWCI-MRXNPFEDSA-N
XLogP5.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168981246
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 168981709
5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid
CID 168981027
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
CID 13452866
tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
CID 169170830
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176768531
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate (CID 168982340) is prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc([C@H](F)P(=O)(OCC)OCC)ccc2s1.
What is the InChIKey of prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is MEDUSDLHLLNWCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20FO5PS/c1-4-9-21-17(19)15-11-13-10-12(7-8-14(13)25-15)16(18)24(20,22-5-2)23-6-3/h4,7-8,10-11,16H,1,5-6,9H2,2-3H3/t16-/m1/s1.
What are the key properties of prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate?
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168982340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).