1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C21H19N3OS — CID 1129341

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1
InChIInChI=1S/C21H19N3OS/c1-15-12-13-22-21(23-15)26-14-20(25)24-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)24/h2-9,12-13H,10-11,14H2,1H3
InChIKeyIHGQPXWGPUIVHG-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.34
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 1129341) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID1129341
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1
InChIInChI=1S/C21H19N3OS/c1-15-12-13-22-21(23-15)26-14-20(25)24-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)24/h2-9,12-13H,10-11,14H2,1H3
InChIKeyIHGQPXWGPUIVHG-UHFFFAOYSA-N
XLogP4.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23887491
1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 60722815
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926
2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 2950462
1-methoxy-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-one
CID 107508326
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1165905
1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 124749524
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91842444
3-(4-methylpyrimidin-2-yl)sulfanylpropanehydrazide
CID 63582535
2-(4-methylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 863146
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 33075550

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 1129341) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is IHGQPXWGPUIVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-12-13-22-21(23-15)26-14-20(25)24-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)24/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 361.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 1129341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).