2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C25H11ClN2O2S — CID 170174618

IUPAC2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2cc3oc(-c4ccc(Cl)cc4)cc3s2)C(=O)c2ccccc21
InChIInChI=1S/C25H11ClN2O2S/c26-16-7-5-14(6-8-16)21-11-23-22(30-21)10-17(31-23)9-20-24(15(12-27)13-28)18-3-1-2-4-19(18)25(20)29/h1-11H/b20-9-
InChIKeyHVPHPZFBWAKRMF-UKWGHVSLSA-N
MW438.90 g/mol
LogP6.90
Rot. Bonds2

About 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170174618) has the molecular formula C25H11ClN2O2S and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID170174618
Molecular FormulaC25H11ClN2O2S
Molecular Weight438.90 g/mol
Exact Mass438.02
IUPAC Name2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2cc3oc(-c4ccc(Cl)cc4)cc3s2)C(=O)c2ccccc21
InChIInChI=1S/C25H11ClN2O2S/c26-16-7-5-14(6-8-16)21-11-23-22(30-21)10-17(31-23)9-20-24(15(12-27)13-28)18-3-1-2-4-19(18)25(20)29/h1-11H/b20-9-
InChIKeyHVPHPZFBWAKRMF-UKWGHVSLSA-N
XLogP6.90
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174852
2-[(2Z)-2-[[5-(furan-2-yl)thieno[3,2-b]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170175034
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164759848
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170018759
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
2-[(2Z)-2-[[2-(4-chlorophenyl)-1-methyl-4-phenylpyrrolo[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174325
2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 161370410
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[(2Z)-3-oxo-2-[[13,13,26,26-tetrakis(4-methylphenyl)-8,21-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5(9),6,10,15,17(25),18(22),19,23-undecaen-7-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 167172029
2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174420
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
2-[(2Z)-2-[[5-[4-(dimethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 176630289

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170174618) is 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2cc3oc(-c4ccc(Cl)cc4)cc3s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is HVPHPZFBWAKRMF-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H11ClN2O2S/c26-16-7-5-14(6-8-16)21-11-23-22(30-21)10-17(31-23)9-20-24(15(12-27)13-28)18-3-1-2-4-19(18)25(20)29/h1-11H/b20-9-.
What are the key properties of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 438.90 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170174618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).