2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

C20H17N3O3S — CID 1283412

IUPAC2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H17N3O3S/c24-17-11-18(25)22-20(21-17)27-12-19(26)23-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)23/h1-8,11H,9-10,12H2,(H2,21,22,24,25)
InChIKeyYCAOQQLWCMGMTC-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.03
Rot. Bonds3

About 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 1283412) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID1283412
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H17N3O3S/c24-17-11-18(25)22-20(21-17)27-12-19(26)23-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)23/h1-8,11H,9-10,12H2,(H2,21,22,24,25)
InChIKeyYCAOQQLWCMGMTC-UHFFFAOYSA-N
XLogP3.03
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 1283412) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is O=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is YCAOQQLWCMGMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-17-11-18(25)22-20(21-17)27-12-19(26)23-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)23/h1-8,11H,9-10,12H2,(H2,21,22,24,25).
What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 379.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 1283412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).