[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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Related Compounds

4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid
CID 136501454
2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
CID 90086453
3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136501390
3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136501380
2-(2-cyanophenyl)ethyl formate
CID 87149714
3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
CID 90086424
2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate
CID 136680538
3-(2-cyanoanilino)-N-(3-methoxyphenyl)propanamide
CID 109039534
2-cyano-N-[3-(4,5-diphenyl-1,3-thiazol-2-yl)phenyl]acetamide
CID 168523125
N-(3-bromophenyl)-3-(2-cyanoanilino)propanamide
CID 109042155
N-(3-cyano-4-fluorophenyl)-3-phenoxypropanamide
CID 62315442
3-(2-aminoethoxy)-N-[3-(2-oxoethyl)phenyl]propanamide
CID 159243938

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).