methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate

C23H24N2O4S — CID 57168830

IUPACmethyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1csc2ccc(CONC(=C(C)C)c3ccccn3)cc12
InChIInChI=1S/C23H24N2O4S/c1-15(2)22(20-7-5-6-10-24-20)25-29-12-16-8-9-21-17(11-16)19(14-30-21)18(13-27-3)23(26)28-4/h5-11,13-14,25H,12H2,1-4H3
InChIKeyZVRXROSXQCFQTD-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.93
Rot. Bonds8

About methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate

methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate (PubChem CID 57168830) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
PubChem CID57168830
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1csc2ccc(CONC(=C(C)C)c3ccccn3)cc12
InChIInChI=1S/C23H24N2O4S/c1-15(2)22(20-7-5-6-10-24-20)25-29-12-16-8-9-21-17(11-16)19(14-30-21)18(13-27-3)23(26)28-4/h5-11,13-14,25H,12H2,1-4H3
InChIKeyZVRXROSXQCFQTD-UHFFFAOYSA-N
XLogP4.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-methoxy-2-[5-[[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
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methyl 3-methoxy-2-(7-methyl-1-benzothiophen-3-yl)prop-2-enoate
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methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate
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2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
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CID 70010332
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 139911240
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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate (CID 57168830) is methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate is COC=C(C(=O)OC)c1csc2ccc(CONC(=C(C)C)c3ccccn3)cc12.
What is the InChIKey of methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?
The InChIKey is ZVRXROSXQCFQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15(2)22(20-7-5-6-10-24-20)25-29-12-16-8-9-21-17(11-16)19(14-30-21)18(13-27-3)23(26)28-4/h5-11,13-14,25H,12H2,1-4H3.
What are the key properties of methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate?
methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate has a molecular weight of 424.52 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate is sourced from PubChem (CID 57168830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).