2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C30H16N4OS — CID 170174804

IUPAC2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C30H16N4OS/c31-17-20(18-32)28-22-13-7-8-14-23(22)29(35)24(28)15-27-33-30-25(34(27)21-11-5-2-6-12-21)16-26(36-30)19-9-3-1-4-10-19/h1-16H/b24-15-
InChIKeyBQXJBMPWCHIVEF-IWIPYMOSSA-N
MW480.55 g/mol
LogP6.83
Rot. Bonds3

About 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170174804) has the molecular formula C30H16N4OS and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID170174804
Molecular FormulaC30H16N4OS
Molecular Weight480.55 g/mol
Exact Mass480.10
IUPAC Name2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C30H16N4OS/c31-17-20(18-32)28-22-13-7-8-14-23(22)29(35)24(28)15-27-33-30-25(34(27)21-11-5-2-6-12-21)16-26(36-30)19-9-3-1-4-10-19/h1-16H/b24-15-
InChIKeyBQXJBMPWCHIVEF-IWIPYMOSSA-N
XLogP6.83
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170174804) is 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is BQXJBMPWCHIVEF-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H16N4OS/c31-17-20(18-32)28-22-13-7-8-14-23(22)29(35)24(28)15-27-33-30-25(34(27)21-11-5-2-6-12-21)16-26(36-30)19-9-3-1-4-10-19/h1-16H/b24-15-.
What are the key properties of 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 480.55 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170174804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).