2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile

C28H17N3S2 — CID 171922430

IUPAC2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2s1
InChIInChI=1S/C28H17N3S2/c29-18-20(19-30)15-25-16-27-28(32-25)17-26(33-27)21-11-13-24(14-12-21)31(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H
InChIKeyCOSLURHONHCPIN-UHFFFAOYSA-N
MW459.60 g/mol
LogP8.53
Rot. Bonds5

About 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 171922430) has the molecular formula C28H17N3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID171922430
Molecular FormulaC28H17N3S2
Molecular Weight459.60 g/mol
Exact Mass459.09
IUPAC Name2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2s1
InChIInChI=1S/C28H17N3S2/c29-18-20(19-30)15-25-16-27-28(32-25)17-26(33-27)21-11-13-24(14-12-21)31(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H
InChIKeyCOSLURHONHCPIN-UHFFFAOYSA-N
XLogP8.53
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
4-(1-benzothiophen-2-yl)-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 58636103
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 147205390
N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59720610
2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
CID 138500631
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 137477240
2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile
CID 88875944
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile (CID 171922430) is 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2s1.
What is the InChIKey of 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is COSLURHONHCPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S2/c29-18-20(19-30)15-25-16-27-28(32-25)17-26(33-27)21-11-13-24(14-12-21)31(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H.
What are the key properties of 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 459.60 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 171922430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).