2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione

C26H20N2O2S — CID 138747678

IUPAC2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESC=N/C(=C\C=C/C)N(c1ccccc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C26H20N2O2S/c1-3-4-14-23(27-2)28(18-10-6-5-7-11-18)24-16-15-19(31-24)17-22-25(29)20-12-8-9-13-21(20)26(22)30/h3-17H,2H2,1H3/b4-3-,23-14+
InChIKeyVYXUZQBMQLMBMR-LVQUNREOSA-N
MW424.53 g/mol
LogP6.47
Rot. Bonds6

About 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 138747678) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID138747678
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESC=N/C(=C\C=C/C)N(c1ccccc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C26H20N2O2S/c1-3-4-14-23(27-2)28(18-10-6-5-7-11-18)24-16-15-19(31-24)17-22-25(29)20-12-8-9-13-21(20)26(22)30/h3-17H,2H2,1H3/b4-3-,23-14+
InChIKeyVYXUZQBMQLMBMR-LVQUNREOSA-N
XLogP6.47
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione (CID 138747678) is 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione is C=N/C(=C\C=C/C)N(c1ccccc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is VYXUZQBMQLMBMR-LVQUNREOSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-3-4-14-23(27-2)28(18-10-6-5-7-11-18)24-16-15-19(31-24)17-22-25(29)20-12-8-9-13-21(20)26(22)30/h3-17H,2H2,1H3/b4-3-,23-14+.
What are the key properties of 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 424.53 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]anilino)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138747678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).