2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C27H19N3OS — CID 170018759

IUPAC2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESCN1c2ccccc2C(C)(C)c2cc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)sc21
InChIInChI=1S/C27H19N3OS/c1-27(2)21-10-6-7-11-23(21)30(3)26-22(27)13-17(32-26)12-20-24(16(14-28)15-29)18-8-4-5-9-19(18)25(20)31/h4-13H,1-3H3/b20-12-
InChIKeySYJVUDZEUMPJDH-NDENLUEZSA-N
MW433.54 g/mol
LogP6.24
Rot. Bonds1

About 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 170018759) has the molecular formula C27H19N3OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID170018759
Molecular FormulaC27H19N3OS
Molecular Weight433.54 g/mol
Exact Mass433.12
IUPAC Name2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESCN1c2ccccc2C(C)(C)c2cc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)sc21
InChIInChI=1S/C27H19N3OS/c1-27(2)21-10-6-7-11-23(21)30(3)26-22(27)13-17(32-26)12-20-24(16(14-28)15-29)18-8-4-5-9-19(18)25(20)31/h4-13H,1-3H3/b20-12-
InChIKeySYJVUDZEUMPJDH-NDENLUEZSA-N
XLogP6.24
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 56.24
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'}

Analyze 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile 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-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 170018759) is 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile is CN1c2ccccc2C(C)(C)c2cc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)sc21.
What is the InChIKey of 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is SYJVUDZEUMPJDH-NDENLUEZSA-N. The full InChI is InChI=1S/C27H19N3OS/c1-27(2)21-10-6-7-11-23(21)30(3)26-22(27)13-17(32-26)12-20-24(16(14-28)15-29)18-8-4-5-9-19(18)25(20)31/h4-13H,1-3H3/b20-12-.
What are the key properties of 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 433.54 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).