2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C20H17N3O2S — CID 653388

IUPAC2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H17N3O2S/c24-18-11-12-21-20(22-18)26-13-19(25)23-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)23/h1-8,11-12H,9-10,13H2,(H,21,22,24)
InChIKeyXWHDNJVTDNHVTQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 653388) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID653388
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H17N3O2S/c24-18-11-12-21-20(22-18)26-13-19(25)23-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)23/h1-8,11-12H,9-10,13H2,(H,21,22,24)
InChIKeyXWHDNJVTDNHVTQ-UHFFFAOYSA-N
XLogP3.33
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 653388) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XWHDNJVTDNHVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-18-11-12-21-20(22-18)26-13-19(25)23-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)23/h1-8,11-12H,9-10,13H2,(H,21,22,24).
What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 363.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 653388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).