2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile

C42H24N4OS — CID 138637340

IUPAC2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C\c2ccc(-c3ccc(N(c4ccccc4)c4cnc5ccccc5c4)c4ccccc34)s2)C(=O)c2ccccc21
InChIInChI=1S/C42H24N4OS/c43-24-28(25-44)41-35-15-7-8-16-36(35)42(47)37(41)23-31-18-21-40(48-31)34-19-20-39(33-14-6-5-13-32(33)34)46(29-11-2-1-3-12-29)30-22-27-10-4-9-17-38(27)45-26-30/h1-23,26H/b37-23+
InChIKeyFAZOWVFKYIEJCI-GUBAARJWSA-N
MW632.75 g/mol
LogP10.67
Rot. Bonds5

About 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile

2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 138637340) has the molecular formula C42H24N4OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
PubChem CID138637340
Molecular FormulaC42H24N4OS
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C\c2ccc(-c3ccc(N(c4ccccc4)c4cnc5ccccc5c4)c4ccccc34)s2)C(=O)c2ccccc21
InChIInChI=1S/C42H24N4OS/c43-24-28(25-44)41-35-15-7-8-16-36(35)42(47)37(41)23-31-18-21-40(48-31)34-19-20-39(33-14-6-5-13-32(33)34)46(29-11-2-1-3-12-29)30-22-27-10-4-9-17-38(27)45-26-30/h1-23,26H/b37-23+
InChIKeyFAZOWVFKYIEJCI-GUBAARJWSA-N
XLogP10.67
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 510.67
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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Related Compounds

2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637337
2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637346
2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174804
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
CID 138637355
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 158011968
2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 140930470
2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448704
2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174420
2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170175057
2-[(2Z)-2-[[6-(N-(2,6-dimethyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138500668

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile (CID 138637340) is 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C\c2ccc(-c3ccc(N(c4ccccc4)c4cnc5ccccc5c4)c4ccccc34)s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is FAZOWVFKYIEJCI-GUBAARJWSA-N. The full InChI is InChI=1S/C42H24N4OS/c43-24-28(25-44)41-35-15-7-8-16-36(35)42(47)37(41)23-31-18-21-40(48-31)34-19-20-39(33-14-6-5-13-32(33)34)46(29-11-2-1-3-12-29)30-22-27-10-4-9-17-38(27)45-26-30/h1-23,26H/b37-23+.
What are the key properties of 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 632.75 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 138637340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).