[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate

C24H36F2NO10PS — CID 169170745

IUPAC[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
SMILESCC.CC(C)OC=O.CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC)OCOC(=O)OC(C)C)ccc2s1
InChIInChI=1S/C18H22F2NO8PS.C4H8O2.C2H6/c1-11(2)29-17(23)26-10-28-30(24,27-9-25-4)18(19,20)13-5-6-14-12(7-13)8-15(31-14)16(22)21-3;1-4(2)6-3-5;1-2/h5-8,11H,9-10H2,1-4H3,(H,21,22);3-4H,1-2H3;1-2H3
InChIKeyNIBAYWZBBZRGHM-UHFFFAOYSA-N
MW599.59 g/mol
LogP6.25
Rot. Bonds12

About [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate

[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate (PubChem CID 169170745) has the molecular formula C24H36F2NO10PS and a molecular weight of 599.59 g/mol. Its IUPAC name is [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate.

Molecular Properties

Compound Name[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
PubChem CID169170745
Molecular FormulaC24H36F2NO10PS
Molecular Weight599.59 g/mol
Exact Mass599.18
IUPAC Name[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
SMILESCC.CC(C)OC=O.CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC)OCOC(=O)OC(C)C)ccc2s1
InChIInChI=1S/C18H22F2NO8PS.C4H8O2.C2H6/c1-11(2)29-17(23)26-10-28-30(24,27-9-25-4)18(19,20)13-5-6-14-12(7-13)8-15(31-14)16(22)21-3;1-4(2)6-3-5;1-2/h5-8,11H,9-10H2,1-4H3,(H,21,22);3-4H,1-2H3;1-2H3
InChIKeyNIBAYWZBBZRGHM-UHFFFAOYSA-N
XLogP6.25
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid
CID 169218997
5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid
CID 168981027
[[[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
S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate
CID 168980763
[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane
CID 156858510
3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid
CID 169170771
tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate
CID 176807739
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169067551
N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 114155290

Frequently Asked Questions

What is the IUPAC name of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate?
The IUPAC name of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate (CID 169170745) is [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate.
What is the SMILES notation for [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate?
The canonical SMILES for [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate is CC.CC(C)OC=O.CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC)OCOC(=O)OC(C)C)ccc2s1.
What is the InChIKey of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate?
The InChIKey is NIBAYWZBBZRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2NO8PS.C4H8O2.C2H6/c1-11(2)29-17(23)26-10-28-30(24,27-9-25-4)18(19,20)13-5-6-14-12(7-13)8-15(31-14)16(22)21-3;1-4(2)6-3-5;1-2/h5-8,11H,9-10H2,1-4H3,(H,21,22);3-4H,1-2H3;1-2H3.
What are the key properties of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate?
[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate has a molecular weight of 599.59 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate is sourced from PubChem (CID 169170745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).