magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide

C48H47BrCl2MgN6O6S2 — CID 158423541

IUPACmagnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(C)(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C24H24ClN3O3S.C23H20ClN3O3S.CH3.BrH.Mg/c1-24(2,30)20-6-5-19(32-20)15-9-16-10-17(31-23(16)18(25)11-15)13-28-22(29)8-4-14-3-7-21(26)27-12-14;1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;;;/h3-9,11-12,17,30H,10,13H2,1-2H3,(H2,26,27)(H,28,29);2-8,10-11,17H,9,12H2,1H3,(H2,25,26)(H,27,29);1H3;1H;/q;;-1;;+2/p-1/b8-4+;7-3+;;;
InChIKeyVMVTXVDPWTZYHG-UHNDFNNBSA-M
MW1043.19 g/mol
LogP5.86
Rot. Bonds12

About magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide

magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide (PubChem CID 158423541) has the molecular formula C48H47BrCl2MgN6O6S2 and a molecular weight of 1043.19 g/mol. Its IUPAC name is magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide.

Molecular Properties

Compound Namemagnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide
PubChem CID158423541
Molecular FormulaC48H47BrCl2MgN6O6S2
Molecular Weight1043.19 g/mol
Exact Mass1040.14
IUPAC Namemagnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(C)(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C24H24ClN3O3S.C23H20ClN3O3S.CH3.BrH.Mg/c1-24(2,30)20-6-5-19(32-20)15-9-16-10-17(31-23(16)18(25)11-15)13-28-22(29)8-4-14-3-7-21(26)27-12-14;1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;;;/h3-9,11-12,17,30H,10,13H2,1-2H3,(H2,26,27)(H,28,29);2-8,10-11,17H,9,12H2,1H3,(H2,25,26)(H,27,29);1H3;1H;/q;;-1;;+2/p-1/b8-4+;7-3+;;;
InChIKeyVMVTXVDPWTZYHG-UHNDFNNBSA-M
XLogP5.86
TPSA191.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.19
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide?
The IUPAC name of magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide (CID 158423541) is magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide.
What is the SMILES notation for magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide?
The canonical SMILES for magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(C)(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide?
The InChIKey is VMVTXVDPWTZYHG-UHNDFNNBSA-M. The full InChI is InChI=1S/C24H24ClN3O3S.C23H20ClN3O3S.CH3.BrH.Mg/c1-24(2,30)20-6-5-19(32-20)15-9-16-10-17(31-23(16)18(25)11-15)13-28-22(29)8-4-14-3-7-21(26)27-12-14;1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;;;/h3-9,11-12,17,30H,10,13H2,1-2H3,(H2,26,27)(H,28,29);2-8,10-11,17H,9,12H2,1H3,(H2,25,26)(H,27,29);1H3;1H;/q;;-1;;+2/p-1/b8-4+;7-3+;;;.
What are the key properties of magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide?
magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide has a molecular weight of 1043.19 g/mol, XLogP of 5.86, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;carbanide;bromide is sourced from PubChem (CID 158423541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).