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

C24H21N5OS — CID 52558632

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H21N5OS/c1-17-10-14-20(15-11-17)29-24(25-26-27-29)31-16-23(30)28-21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)28/h2-11,14-15H,12-13,16H2,1H3
InChIKeyZUQFWNQVINCPPV-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.53
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 52558632) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID52558632
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H21N5OS/c1-17-10-14-20(15-11-17)29-24(25-26-27-29)31-16-23(30)28-21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)28/h2-11,14-15H,12-13,16H2,1H3
InChIKeyZUQFWNQVINCPPV-UHFFFAOYSA-N
XLogP4.53
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082
2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 3332611
(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2413815
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 9407673
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 3472887
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4809640
1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17400749
1-(2,3-dihydroindol-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 23917352
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 52558632) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is ZUQFWNQVINCPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-17-10-14-20(15-11-17)29-24(25-26-27-29)31-16-23(30)28-21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)28/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 427.53 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 52558632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).