methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate

C19H17NO3S — CID 67797336

IUPACmethyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate
SMILESCOC=C(C(=O)OC)c1csc2c1=C/C(=N/c1ccccc1)CC=2
InChIInChI=1S/C19H17NO3S/c1-22-11-16(19(21)23-2)17-12-24-18-9-8-14(10-15(17)18)20-13-6-4-3-5-7-13/h3-7,9-12H,8H2,1-2H3/b16-11?,20-14+
InChIKeyILJLXMREHWRFIJ-SVDUNUHRSA-N
MW339.42 g/mol
LogP2.65
Rot. Bonds4

About methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate

methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate (PubChem CID 67797336) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate
PubChem CID67797336
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate
SMILESCOC=C(C(=O)OC)c1csc2c1=C/C(=N/c1ccccc1)CC=2
InChIInChI=1S/C19H17NO3S/c1-22-11-16(19(21)23-2)17-12-24-18-9-8-14(10-15(17)18)20-13-6-4-3-5-7-13/h3-7,9-12H,8H2,1-2H3/b16-11?,20-14+
InChIKeyILJLXMREHWRFIJ-SVDUNUHRSA-N
XLogP2.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate (CID 67797336) is methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate is COC=C(C(=O)OC)c1csc2c1=C/C(=N/c1ccccc1)CC=2.
What is the InChIKey of methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate?
The InChIKey is ILJLXMREHWRFIJ-SVDUNUHRSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-22-11-16(19(21)23-2)17-12-24-18-9-8-14(10-15(17)18)20-13-6-4-3-5-7-13/h3-7,9-12H,8H2,1-2H3/b16-11?,20-14+.
What are the key properties of methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate?
methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate has a molecular weight of 339.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-(5-phenylimino-6H-1-benzothiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 67797336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).