2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C21H17N5S2 — CID 143186771

IUPAC2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(/C(N)=C/N(N)Cc3ccccc3)s2)s1
InChIInChI=1S/C21H17N5S2/c22-11-16(12-23)10-17-6-7-20(27-17)21-9-8-19(28-21)18(24)14-26(25)13-15-4-2-1-3-5-15/h1-10,14H,13,24-25H2/b18-14-
InChIKeyDPTVZRSKVLZHIE-JXAWBTAJSA-N
MW403.54 g/mol
LogP4.54
Rot. Bonds6

About 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 143186771) has the molecular formula C21H17N5S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID143186771
Molecular FormulaC21H17N5S2
Molecular Weight403.54 g/mol
Exact Mass403.09
IUPAC Name2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(/C(N)=C/N(N)Cc3ccccc3)s2)s1
InChIInChI=1S/C21H17N5S2/c22-11-16(12-23)10-17-6-7-20(27-17)21-9-8-19(28-21)18(24)14-26(25)13-15-4-2-1-3-5-15/h1-10,14H,13,24-25H2/b18-14-
InChIKeyDPTVZRSKVLZHIE-JXAWBTAJSA-N
XLogP4.54
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 143186771) is 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(/C(N)=C/N(N)Cc3ccccc3)s2)s1.
What is the InChIKey of 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is DPTVZRSKVLZHIE-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H17N5S2/c22-11-16(12-23)10-17-6-7-20(27-17)21-9-8-19(28-21)18(24)14-26(25)13-15-4-2-1-3-5-15/h1-10,14H,13,24-25H2/b18-14-.
What are the key properties of 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 403.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[(Z)-1-amino-2-[amino(benzyl)amino]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 143186771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).