tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate

C32H36FNO9S — CID 170562232

IUPACtert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1C(=O)c1cc2cc(OCCCOc3c(OC)cc4c(c3F)CN(C(=O)OC(C)(C)C)C4)c(OC)cc2s1
InChIInChI=1S/C32H36FNO9S/c1-32(2,3)43-31(37)34-15-18-11-24(39-5)29(27(33)21(18)16-34)42-9-7-8-41-23-10-17-12-26(44-25(17)14-22(23)38-4)28(35)19-13-20(19)30(36)40-6/h10-12,14,19-20H,7-9,13,15-16H2,1-6H3/t19-,20-/m1/s1
InChIKeyNLUBKEIEOJCCEU-WOJBJXKFSA-N
MW629.70 g/mol
LogP6.15
Rot. Bonds11

About tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 170562232) has the molecular formula C32H36FNO9S and a molecular weight of 629.70 g/mol. Its IUPAC name is tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate
PubChem CID170562232
Molecular FormulaC32H36FNO9S
Molecular Weight629.70 g/mol
Exact Mass629.21
IUPAC Nametert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1C(=O)c1cc2cc(OCCCOc3c(OC)cc4c(c3F)CN(C(=O)OC(C)(C)C)C4)c(OC)cc2s1
InChIInChI=1S/C32H36FNO9S/c1-32(2,3)43-31(37)34-15-18-11-24(39-5)29(27(33)21(18)16-34)42-9-7-8-41-23-10-17-12-26(44-25(17)14-22(23)38-4)28(35)19-13-20(19)30(36)40-6/h10-12,14,19-20H,7-9,13,15-16H2,1-6H3/t19-,20-/m1/s1
InChIKeyNLUBKEIEOJCCEU-WOJBJXKFSA-N
XLogP6.15
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate
CID 174228959
trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139531960
trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139547025
4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 174229043
4-[5-[3-[[2-(3-carboxybutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242346
trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139531663
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 160928842
tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
[2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid
CID 170614035
(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane
CID 159384306
disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 171422881
trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid
CID 139531872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate (CID 170562232) is tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]1C(=O)c1cc2cc(OCCCOc3c(OC)cc4c(c3F)CN(C(=O)OC(C)(C)C)C4)c(OC)cc2s1.
What is the InChIKey of tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is NLUBKEIEOJCCEU-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H36FNO9S/c1-32(2,3)43-31(37)34-15-18-11-24(39-5)29(27(33)21(18)16-34)42-9-7-8-41-23-10-17-12-26(44-25(17)14-22(23)38-4)28(35)19-13-20(19)30(36)40-6/h10-12,14,19-20H,7-9,13,15-16H2,1-6H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 629.70 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(1R,2R)-2-methoxycarbonylcyclopropanecarbonyl]-1-benzothiophen-5-yl]oxy]propoxy]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 170562232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).