methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

C43H42N2O8S2 — CID 159311100

IUPACmethyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2cc(N)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(N=C(c3ccccc3)c3ccccc3)c(OC)cc2s1
InChIInChI=1S/C28H25NO4S.C15H17NO4S/c1-18(28(31)33-3)14-23(30)26-16-21-15-22(24(32-2)17-25(21)34-26)29-27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-8(15(18)20-3)4-11(17)14-6-9-5-10(16)12(19-2)7-13(9)21-14/h4-13,15-18H,14H2,1-3H3;5-8H,4,16H2,1-3H3/t18-;8-/m00/s1
InChIKeyLCOAUAJENNDNNP-SFKRQCGGSA-N
MW778.95 g/mol
LogP9.33
Rot. Bonds13

About methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 159311100) has the molecular formula C43H42N2O8S2 and a molecular weight of 778.95 g/mol. Its IUPAC name is methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
PubChem CID159311100
Molecular FormulaC43H42N2O8S2
Molecular Weight778.95 g/mol
Exact Mass778.24
IUPAC Namemethyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2cc(N)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(N=C(c3ccccc3)c3ccccc3)c(OC)cc2s1
InChIInChI=1S/C28H25NO4S.C15H17NO4S/c1-18(28(31)33-3)14-23(30)26-16-21-15-22(24(32-2)17-25(21)34-26)29-27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-8(15(18)20-3)4-11(17)14-6-9-5-10(16)12(19-2)7-13(9)21-14/h4-13,15-18H,14H2,1-3H3;5-8H,4,16H2,1-3H3/t18-;8-/m00/s1
InChIKeyLCOAUAJENNDNNP-SFKRQCGGSA-N
XLogP9.33
TPSA143.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

sodium;(2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 159264757
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797
methyl (2S)-4-[6-hydroxy-5-[3-[[6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139546990
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158886723

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (CID 159311100) is methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)c1cc2cc(N)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(N=C(c3ccccc3)c3ccccc3)c(OC)cc2s1.
What is the InChIKey of methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The InChIKey is LCOAUAJENNDNNP-SFKRQCGGSA-N. The full InChI is InChI=1S/C28H25NO4S.C15H17NO4S/c1-18(28(31)33-3)14-23(30)26-16-21-15-22(24(32-2)17-25(21)34-26)29-27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-8(15(18)20-3)4-11(17)14-6-9-5-10(16)12(19-2)7-13(9)21-14/h4-13,15-18H,14H2,1-3H3;5-8H,4,16H2,1-3H3/t18-;8-/m00/s1.
What are the key properties of methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 778.95 g/mol, XLogP of 9.33, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(5-amino-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[5-(benzhydrylideneamino)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 159311100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).