[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate

C24H18N6O3S — CID 24582838

IUPAC[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H18N6O3S/c1-32-19-13-15(9-10-18(19)33-22(31)20-8-5-11-34-20)12-16(14-25)21-28-23(26)30-24(29-21)27-17-6-3-2-4-7-17/h2-13H,1H3,(H3,26,27,28,29,30)/b16-12+
InChIKeyHBBVWNNQRUMYBF-FOWTUZBSSA-N
MW470.51 g/mol
LogP4.55
Rot. Bonds7

About [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 24582838) has the molecular formula C24H18N6O3S and a molecular weight of 470.51 g/mol. Its IUPAC name is [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID24582838
Molecular FormulaC24H18N6O3S
Molecular Weight470.51 g/mol
Exact Mass470.12
IUPAC Name[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H18N6O3S/c1-32-19-13-15(9-10-18(19)33-22(31)20-8-5-11-34-20)12-16(14-25)21-28-23(26)30-24(29-21)27-17-6-3-2-4-7-17/h2-13H,1H3,(H3,26,27,28,29,30)/b16-12+
InChIKeyHBBVWNNQRUMYBF-FOWTUZBSSA-N
XLogP4.55
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
[4-[(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 24582928
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
CID 17461536
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2429951
[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 170911310
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 24582838) is [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=C(\C#N)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is HBBVWNNQRUMYBF-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H18N6O3S/c1-32-19-13-15(9-10-18(19)33-22(31)20-8-5-11-34-20)12-16(14-25)21-28-23(26)30-24(29-21)27-17-6-3-2-4-7-17/h2-13H,1H3,(H3,26,27,28,29,30)/b16-12+.
What are the key properties of [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 24582838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).