4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile

C28H21N5OS — CID 27162054

IUPAC4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(/N=N/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)c(C#N)c1
InChIInChI=1S/C28H21N5OS/c29-18-20-11-12-24(23(17-20)19-30)31-32-27-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)28(35-27)33-13-15-34-16-14-33/h1-12,17H,13-16H2/b32-31+
InChIKeyQDNBJARPQSNDKC-QNEJGDQOSA-N
MW475.58 g/mol
LogP7.08
Rot. Bonds5

About 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile

4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile (PubChem CID 27162054) has the molecular formula C28H21N5OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile
PubChem CID27162054
Molecular FormulaC28H21N5OS
Molecular Weight475.58 g/mol
Exact Mass475.15
IUPAC Name4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(/N=N/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)c(C#N)c1
InChIInChI=1S/C28H21N5OS/c29-18-20-11-12-24(23(17-20)19-30)31-32-27-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)28(35-27)33-13-15-34-16-14-33/h1-12,17H,13-16H2/b32-31+
InChIKeyQDNBJARPQSNDKC-QNEJGDQOSA-N
XLogP7.08
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile (CID 27162054) is 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile is N#Cc1ccc(/N=N/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)c(C#N)c1.
What is the InChIKey of 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile?
The InChIKey is QDNBJARPQSNDKC-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H21N5OS/c29-18-20-11-12-24(23(17-20)19-30)31-32-27-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)28(35-27)33-13-15-34-16-14-33/h1-12,17H,13-16H2/b32-31+.
What are the key properties of 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile?
4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile has a molecular weight of 475.58 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)diazenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 27162054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).