[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate

C22H16N6O3S — CID 136501370

IUPAC[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate
SMILESN#Cc1ccccc1/N=N/c1sc(N)c(C#N)c1-c1cccc(NC(=O)CCOC=O)c1
InChIInChI=1S/C22H16N6O3S/c23-11-15-4-1-2-7-18(15)27-28-22-20(17(12-24)21(25)32-22)14-5-3-6-16(10-14)26-19(30)8-9-31-13-29/h1-7,10,13H,8-9,25H2,(H,26,30)/b28-27+
InChIKeyOKXAZBMHDZFLEX-BYYHNAKLSA-N
MW444.48 g/mol
LogP4.66
Rot. Bonds8

About [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate

[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate (PubChem CID 136501370) has the molecular formula C22H16N6O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate.

Molecular Properties

Compound Name[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate
PubChem CID136501370
Molecular FormulaC22H16N6O3S
Molecular Weight444.48 g/mol
Exact Mass444.10
IUPAC Name[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate
SMILESN#Cc1ccccc1/N=N/c1sc(N)c(C#N)c1-c1cccc(NC(=O)CCOC=O)c1
InChIInChI=1S/C22H16N6O3S/c23-11-15-4-1-2-7-18(15)27-28-22-20(17(12-24)21(25)32-22)14-5-3-6-16(10-14)26-19(30)8-9-31-13-29/h1-7,10,13H,8-9,25H2,(H,26,30)/b28-27+
InChIKeyOKXAZBMHDZFLEX-BYYHNAKLSA-N
XLogP4.66
TPSA153.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate?
The IUPAC name of [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate (CID 136501370) is [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate.
What is the SMILES notation for [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate?
The canonical SMILES for [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate is N#Cc1ccccc1/N=N/c1sc(N)c(C#N)c1-c1cccc(NC(=O)CCOC=O)c1.
What is the InChIKey of [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate?
The InChIKey is OKXAZBMHDZFLEX-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H16N6O3S/c23-11-15-4-1-2-7-18(15)27-28-22-20(17(12-24)21(25)32-22)14-5-3-6-16(10-14)26-19(30)8-9-31-13-29/h1-7,10,13H,8-9,25H2,(H,26,30)/b28-27+.
What are the key properties of [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate?
[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate has a molecular weight of 444.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate is sourced from PubChem (CID 136501370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).