4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile

C22H20ClN5S — CID 132521851

IUPAC4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile
SMILESCc1cccc(/N=C/c2sc(/N=N/c3ccc(N(C)C)cc3)c(C#N)c2Cl)c1C
InChIInChI=1S/C22H20ClN5S/c1-14-6-5-7-19(15(14)2)25-13-20-21(23)18(12-24)22(29-20)27-26-16-8-10-17(11-9-16)28(3)4/h5-11,13H,1-4H3/b25-13+,27-26+
InChIKeyRXXJPCSWEDXZRP-ZGQMNJRFSA-N
MW421.96 g/mol
LogP7.12
Rot. Bonds5

About 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile

4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile (PubChem CID 132521851) has the molecular formula C22H20ClN5S and a molecular weight of 421.96 g/mol. Its IUPAC name is 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile
PubChem CID132521851
Molecular FormulaC22H20ClN5S
Molecular Weight421.96 g/mol
Exact Mass421.11
IUPAC Name4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile
SMILESCc1cccc(/N=C/c2sc(/N=N/c3ccc(N(C)C)cc3)c(C#N)c2Cl)c1C
InChIInChI=1S/C22H20ClN5S/c1-14-6-5-7-19(15(14)2)25-13-20-21(23)18(12-24)22(29-20)27-26-16-8-10-17(11-9-16)28(3)4/h5-11,13H,1-4H3/b25-13+,27-26+
InChIKeyRXXJPCSWEDXZRP-ZGQMNJRFSA-N
XLogP7.12
TPSA64.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile?
The IUPAC name of 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile (CID 132521851) is 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile?
The canonical SMILES for 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile is Cc1cccc(/N=C/c2sc(/N=N/c3ccc(N(C)C)cc3)c(C#N)c2Cl)c1C.
What is the InChIKey of 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile?
The InChIKey is RXXJPCSWEDXZRP-ZGQMNJRFSA-N. The full InChI is InChI=1S/C22H20ClN5S/c1-14-6-5-7-19(15(14)2)25-13-20-21(23)18(12-24)22(29-20)27-26-16-8-10-17(11-9-16)28(3)4/h5-11,13H,1-4H3/b25-13+,27-26+.
What are the key properties of 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile?
4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile has a molecular weight of 421.96 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(dimethylamino)phenyl]diazenyl]-5-[(2,3-dimethylphenyl)iminomethyl]thiophene-3-carbonitrile is sourced from PubChem (CID 132521851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).