(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate

C28H22F6NO6PS — CID 176805420

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1
InChIInChI=1S/C28H22F6NO6PS/c1-3-11-39-27(36)14(2)35-42(38,41-17-7-5-4-6-8-17)26(34)15-9-10-18-16(12-15)13-19(43-18)28(37)40-25-23(32)21(30)20(29)22(31)24(25)33/h4-10,12-14,26H,3,11H2,1-2H3,(H,35,38)/t14-,26+,42-/m0/s1
InChIKeyPCRUUJZBGMPVBT-IGZMBANGSA-N
MW645.51 g/mol
LogP7.99
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 176805420) has the molecular formula C28H22F6NO6PS and a molecular weight of 645.51 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID176805420
Molecular FormulaC28H22F6NO6PS
Molecular Weight645.51 g/mol
Exact Mass645.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1
InChIInChI=1S/C28H22F6NO6PS/c1-3-11-39-27(36)14(2)35-42(38,41-17-7-5-4-6-8-17)26(34)15-9-10-18-16(12-15)13-19(43-18)28(37)40-25-23(32)21(30)20(29)22(31)24(25)33/h4-10,12-14,26H,3,11H2,1-2H3,(H,35,38)/t14-,26+,42-/m0/s1
InChIKeyPCRUUJZBGMPVBT-IGZMBANGSA-N
XLogP7.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.51
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate
CID 178108613
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)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
CID 178108368
benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108735
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
CID 178108689
propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
CID 176768681
propyl (2S)-2-[[[(S)-[2-[[(3S,6S,8R,9aR)-8-methyl-3-[3-(4-methyl-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176805757
propyl (2S)-2-[[[(R)-[2-[[(3S,6S,8R,9aR)-8-methyl-3-[3-(4-methyl-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176806401
propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 169219071
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate (CID 176805420) is (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate is CCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is PCRUUJZBGMPVBT-IGZMBANGSA-N. The full InChI is InChI=1S/C28H22F6NO6PS/c1-3-11-39-27(36)14(2)35-42(38,41-17-7-5-4-6-8-17)26(34)15-9-10-18-16(12-15)13-19(43-18)28(37)40-25-23(32)21(30)20(29)22(31)24(25)33/h4-10,12-14,26H,3,11H2,1-2H3,(H,35,38)/t14-,26+,42-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 645.51 g/mol, XLogP of 7.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 176805420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).