methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C21H19NO4S2 — CID 16644359

IUPACmethyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESC=CCc1ccccc1OCC(=O)Nc1scc(-c2cccs2)c1C(=O)OC
InChIInChI=1S/C21H19NO4S2/c1-3-7-14-8-4-5-9-16(14)26-12-18(23)22-20-19(21(24)25-2)15(13-28-20)17-10-6-11-27-17/h3-6,8-11,13H,1,7,12H2,2H3,(H,22,23)
InChIKeyIBRIJBOSSLYBOM-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.01
Rot. Bonds8

About methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 16644359) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID16644359
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Namemethyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESC=CCc1ccccc1OCC(=O)Nc1scc(-c2cccs2)c1C(=O)OC
InChIInChI=1S/C21H19NO4S2/c1-3-7-14-8-4-5-9-16(14)26-12-18(23)22-20-19(21(24)25-2)15(13-28-20)17-10-6-11-27-17/h3-6,8-11,13H,1,7,12H2,2H3,(H,22,23)
InChIKeyIBRIJBOSSLYBOM-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089
methyl 4-thiophen-2-yl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1277418
N-(4-methoxyphenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407019
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
N-(2-methoxyethyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 2072678
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
2-(2-prop-2-enylphenoxy)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 1407102
N-(3-methoxyphenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407018
2-(2-fluorophenoxy)ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791799
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 24569407
N-(3-bromophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 16644359) is methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is C=CCc1ccccc1OCC(=O)Nc1scc(-c2cccs2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is IBRIJBOSSLYBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-3-7-14-8-4-5-9-16(14)26-12-18(23)22-20-19(21(24)25-2)15(13-28-20)17-10-6-11-27-17/h3-6,8-11,13H,1,7,12H2,2H3,(H,22,23).
What are the key properties of methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 16644359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).