(2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile

C19H20N4S — CID 88618729

IUPAC(2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile
SMILESCN1CCN(N2c3cscc3/C(=C\C#N)C=C3C=CC=CC32)CC1
InChIInChI=1S/C19H20N4S/c1-21-8-10-22(11-9-21)23-18-5-3-2-4-16(18)12-15(6-7-20)17-13-24-14-19(17)23/h2-6,12-14,18H,8-11H2,1H3/b15-6-
InChIKeyJEZFGJJGWWMFEJ-UUASQNMZSA-N
MW336.46 g/mol
LogP3.06
Rot. Bonds1

About (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile

(2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile (PubChem CID 88618729) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile
PubChem CID88618729
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name(2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile
SMILESCN1CCN(N2c3cscc3/C(=C\C#N)C=C3C=CC=CC32)CC1
InChIInChI=1S/C19H20N4S/c1-21-8-10-22(11-9-21)23-18-5-3-2-4-16(18)12-15(6-7-20)17-13-24-14-19(17)23/h2-6,12-14,18H,8-11H2,1H3/b15-6-
InChIKeyJEZFGJJGWWMFEJ-UUASQNMZSA-N
XLogP3.06
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile (CID 88618729) is (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile is CN1CCN(N2c3cscc3/C(=C\C#N)C=C3C=CC=CC32)CC1.
What is the InChIKey of (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile?
The InChIKey is JEZFGJJGWWMFEJ-UUASQNMZSA-N. The full InChI is InChI=1S/C19H20N4S/c1-21-8-10-22(11-9-21)23-18-5-3-2-4-16(18)12-15(6-7-20)17-13-24-14-19(17)23/h2-6,12-14,18H,8-11H2,1H3/b15-6-.
What are the key properties of (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile?
(2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile has a molecular weight of 336.46 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[10-(4-methylpiperazin-1-yl)-9aH-thieno[3,4-b][1]benzazepin-4-ylidene]acetonitrile is sourced from PubChem (CID 88618729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).