imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate

C37H43F2N2O10S2Si+ — CID 160943128

IUPACimino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1C(=O)c1cc2c(F)c(OC)c(OC)cc2s1.COc1cc2sc(C(=O)[C@@H]3CC[C@H]3C(=O)O)cc2c(F)c1OC.C[Si](C)(C)C=[N+]=N
InChIInChI=1S/C17H17FO5S.C16H15FO5S.C4H11N2Si/c1-21-11-7-12-10(14(18)16(11)22-2)6-13(24-12)15(19)8-4-5-9(8)17(20)23-3;1-21-10-6-11-9(13(17)15(10)22-2)5-12(23-11)14(18)7-3-4-8(7)16(19)20;1-7(2,3)4-6-5/h6-9H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3,(H,19,20);4-5H,1-3H3/q;;+1/t8-,9-;7-,8-;/m11./s1
InChIKeySUTQIWYDTPTQPO-ZZZJYZHYSA-N
MW805.97 g/mol
LogP7.96
Rot. Bonds11

About imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate

imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate (PubChem CID 160943128) has the molecular formula C37H43F2N2O10S2Si+ and a molecular weight of 805.97 g/mol. Its IUPAC name is imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameimino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate
PubChem CID160943128
Molecular FormulaC37H43F2N2O10S2Si+
Molecular Weight805.97 g/mol
Exact Mass805.21
IUPAC Nameimino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1C(=O)c1cc2c(F)c(OC)c(OC)cc2s1.COc1cc2sc(C(=O)[C@@H]3CC[C@H]3C(=O)O)cc2c(F)c1OC.C[Si](C)(C)C=[N+]=N
InChIInChI=1S/C17H17FO5S.C16H15FO5S.C4H11N2Si/c1-21-11-7-12-10(14(18)16(11)22-2)6-13(24-12)15(19)8-4-5-9(8)17(20)23-3;1-21-10-6-11-9(13(17)15(10)22-2)5-12(23-11)14(18)7-3-4-8(7)16(19)20;1-7(2,3)4-6-5/h6-9H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3,(H,19,20);4-5H,1-3H3/q;;+1/t8-,9-;7-,8-;/m11./s1
InChIKeySUTQIWYDTPTQPO-ZZZJYZHYSA-N
XLogP7.96
TPSA172.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.97
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;cis-methyl (1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate;imino(trimethylsilylmethylidene)azanium
CID 160943127
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
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
4-[5-[5-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 158368009
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
(2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 157204148
4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547056
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
(2S)-4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547137
cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
CID 142319762
4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532059
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
CID 134395901

Frequently Asked Questions

What is the IUPAC name of imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate?
The IUPAC name of imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate (CID 160943128) is imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate.
What is the SMILES notation for imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate?
The canonical SMILES for imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1C(=O)c1cc2c(F)c(OC)c(OC)cc2s1.COc1cc2sc(C(=O)[C@@H]3CC[C@H]3C(=O)O)cc2c(F)c1OC.C[Si](C)(C)C=[N+]=N.
What is the InChIKey of imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate?
The InChIKey is SUTQIWYDTPTQPO-ZZZJYZHYSA-N. The full InChI is InChI=1S/C17H17FO5S.C16H15FO5S.C4H11N2Si/c1-21-11-7-12-10(14(18)16(11)22-2)6-13(24-12)15(19)8-4-5-9(8)17(20)23-3;1-21-10-6-11-9(13(17)15(10)22-2)5-12(23-11)14(18)7-3-4-8(7)16(19)20;1-7(2,3)4-6-5/h6-9H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3,(H,19,20);4-5H,1-3H3/q;;+1/t8-,9-;7-,8-;/m11./s1.
What are the key properties of imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate?
imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate has a molecular weight of 805.97 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for imino(trimethylsilylmethylidene)azanium;trans-(1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylic acid;trans-methyl (1R,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 160943128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).