5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile

C18H14Cl2N6S — CID 90944528

IUPAC5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile
SMILES[H]/N=N/C(CN)c1sc(-c2ccnc(N)c2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N6S/c19-10-1-2-11(13(20)6-10)16-12(7-21)17(9-3-4-25-15(23)5-9)27-18(16)14(8-22)26-24/h1-6,14,24H,8,22H2,(H2,23,25)/b26-24+
InChIKeyYFCJPFSQSCHEJY-SHHOIMCASA-N
MW417.33 g/mol
LogP5.27
Rot. Bonds5

About 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile

5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile (PubChem CID 90944528) has the molecular formula C18H14Cl2N6S and a molecular weight of 417.33 g/mol. Its IUPAC name is 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile
PubChem CID90944528
Molecular FormulaC18H14Cl2N6S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile
SMILES[H]/N=N/C(CN)c1sc(-c2ccnc(N)c2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N6S/c19-10-1-2-11(13(20)6-10)16-12(7-21)17(9-3-4-25-15(23)5-9)27-18(16)14(8-22)26-24/h1-6,14,24H,8,22H2,(H2,23,25)/b26-24+
InChIKeyYFCJPFSQSCHEJY-SHHOIMCASA-N
XLogP5.27
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.27
H-Bond Donors ≤ 53
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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Related Compounds

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
CID 91203069
[[Amino-[4-cyano-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]methylidene]amino]methylideneazanium
CID 144035834
5-[(Z)-2-amino-1-hydrazinylethenyl]-4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)thiophene-3-carbonitrile
CID 144035891
N'-[[5-(2-amino-6-fluoro-4-pyridinyl)-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-(methylamino)methyl]methanimidamide
CID 144035903
3-(4-Chloro-2-fluorobenzenecarboximidoyl)-4-(5-methylthiophen-2-yl)pyridin-2-amine
CID 144646993
3-(4-Chloro-2-fluorobenzenecarboximidoyl)-4-(5-chlorothiophen-2-yl)pyridin-2-amine
CID 144647104
4-cyano-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)-N'-methanimidoylthiophene-2-carboximidamide
CID 144035835
2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophene-3-carbonitrile
CID 46866161
2-(2-aminopyridin-4-yl)-4-(2,4-dichlorophenyl)-5-(4H-1,2,4-triazol-3-yl)thiophene-3-carbonitrile
CID 46866255
4-(2,4-dichlorophenyl)-2-(2-(methylamino)pyridin-4-yl)-5-(4H-1,2,4-triazol-3-yl)thiophene-3-carbonitrile
CID 46866256
4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 46866366
2-(2-aminopyridin-4-yl)-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
CID 58094763

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile?
The IUPAC name of 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile (CID 90944528) is 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile is [H]/N=N/C(CN)c1sc(-c2ccnc(N)c2)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile?
The InChIKey is YFCJPFSQSCHEJY-SHHOIMCASA-N. The full InChI is InChI=1S/C18H14Cl2N6S/c19-10-1-2-11(13(20)6-10)16-12(7-21)17(9-3-4-25-15(23)5-9)27-18(16)14(8-22)26-24/h1-6,14,24H,8,22H2,(H2,23,25)/b26-24+.
What are the key properties of 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile?
5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile has a molecular weight of 417.33 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-diazenylethyl)-2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 90944528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).