methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate

C18H18N2O5S — CID 67063420

IUPACmethyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)CC(=O)N(N=Cc1ccccc1)c1ccsc1C(=O)OC
InChIInChI=1S/C18H18N2O5S/c1-3-25-16(22)11-15(21)20(19-12-13-7-5-4-6-8-13)14-9-10-26-17(14)18(23)24-2/h4-10,12H,3,11H2,1-2H3
InChIKeyHJKHNMQXXBHMNF-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.86
Rot. Bonds7

About methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate

methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate (PubChem CID 67063420) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
PubChem CID67063420
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)CC(=O)N(N=Cc1ccccc1)c1ccsc1C(=O)OC
InChIInChI=1S/C18H18N2O5S/c1-3-25-16(22)11-15(21)20(19-12-13-7-5-4-6-8-13)14-9-10-26-17(14)18(23)24-2/h4-10,12H,3,11H2,1-2H3
InChIKeyHJKHNMQXXBHMNF-UHFFFAOYSA-N
XLogP2.86
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 87254958
methyl 2-[[(E)-benzylideneamino]-(3-methoxy-3-oxopropanoyl)amino]benzoate
CID 59168805
methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate
CID 118451798
methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate
CID 58938225
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
methyl 2-(benzylideneamino)acetate
CID 132550307
ethyl 2-(benzylidenehydrazinylidene)acetate
CID 71441090
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate (CID 67063420) is methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate is CCOC(=O)CC(=O)N(N=Cc1ccccc1)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
The InChIKey is HJKHNMQXXBHMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-3-25-16(22)11-15(21)20(19-12-13-7-5-4-6-8-13)14-9-10-26-17(14)18(23)24-2/h4-10,12H,3,11H2,1-2H3.
What are the key properties of methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 67063420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).