9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one

C20H14N2OS — CID 153489760

IUPAC9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)-c2ccsc2C(=O)N(C)C3)c1
InChIInChI=1S/C20H14N2OS/c1-21-16-5-3-4-13(10-16)14-6-7-15-12-22(2)20(23)19-17(8-9-24-19)18(15)11-14/h3-11H,12H2,2H3
InChIKeyRYLGJOVGHFKLJT-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.22
Rot. Bonds1

About 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one

9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one (PubChem CID 153489760) has the molecular formula C20H14N2OS and a molecular weight of 330.41 g/mol. Its IUPAC name is 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one.

Molecular Properties

Compound Name9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one
PubChem CID153489760
Molecular FormulaC20H14N2OS
Molecular Weight330.41 g/mol
Exact Mass330.08
IUPAC Name9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)-c2ccsc2C(=O)N(C)C3)c1
InChIInChI=1S/C20H14N2OS/c1-21-16-5-3-4-13(10-16)14-6-7-15-12-22(2)20(23)19-17(8-9-24-19)18(15)11-14/h3-11H,12H2,2H3
InChIKeyRYLGJOVGHFKLJT-UHFFFAOYSA-N
XLogP5.22
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one?
The IUPAC name of 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one (CID 153489760) is 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one.
What is the SMILES notation for 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one?
The canonical SMILES for 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)-c2ccsc2C(=O)N(C)C3)c1.
What is the InChIKey of 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one?
The InChIKey is RYLGJOVGHFKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2OS/c1-21-16-5-3-4-13(10-16)14-6-7-15-12-22(2)20(23)19-17(8-9-24-19)18(15)11-14/h3-11H,12H2,2H3.
What are the key properties of 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one?
9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one has a molecular weight of 330.41 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-isocyanophenyl)-5-methyl-6H-thieno[2,3-d][2]benzazepin-4-one is sourced from PubChem (CID 153489760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).