O3H

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one

Created:	2020-01-22
Last modified:	2020-06-03

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1 entries where O3H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of O3H

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Chemical Component Summary
Name	2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
Formula	C₁₉ H₂₁ N₅ O S
Molecular Weight	367.468
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4ccccn4
Canonical SMILES	CACTVS	3.385	O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4ccccn4
InChI	InChI	1.03	InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)
InChIKey	InChI	1.03	AFXJUCILCGBUNX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	136201717, 52913556

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