methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H23NO6S — CID 7960405

IUPACmethyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCOc1ccc(C=O)c(OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)c1
InChIInChI=1S/C20H23NO6S/c1-5-8-26-15-7-6-14(10-22)16(9-15)27-11-17(23)21-19-18(20(24)25-4)12(2)13(3)28-19/h6-7,9-10H,5,8,11H2,1-4H3,(H,21,23)
InChIKeyOIYWKOPPNFIUKO-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.77
Rot. Bonds9

About methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7960405) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7960405
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namemethyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCOc1ccc(C=O)c(OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)c1
InChIInChI=1S/C20H23NO6S/c1-5-8-26-15-7-6-14(10-22)16(9-15)27-11-17(23)21-19-18(20(24)25-4)12(2)13(3)28-19/h6-7,9-10H,5,8,11H2,1-4H3,(H,21,23)
InChIKeyOIYWKOPPNFIUKO-UHFFFAOYSA-N
XLogP3.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960500
N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7762726
N-(4-acetylphenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960522
ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335
2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9017740
N-(3-fluorophenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960384
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7960405) is methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCOc1ccc(C=O)c(OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)c1.
What is the InChIKey of methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OIYWKOPPNFIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-5-8-26-15-7-6-14(10-22)16(9-15)27-11-17(23)21-19-18(20(24)25-4)12(2)13(3)28-19/h6-7,9-10H,5,8,11H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7960405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).