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

C19H19N5OS — CID 652185

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H19N5OS/c1-2-23-19(20-21-22-23)26-13-18(25)24-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)24/h3-10H,2,11-13H2,1H3
InChIKeyFNMHHCNSTAKKDH-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.25
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (PubChem CID 652185) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
PubChem CID652185
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H19N5OS/c1-2-23-19(20-21-22-23)26-13-18(25)24-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)24/h3-10H,2,11-13H2,1H3
InChIKeyFNMHHCNSTAKKDH-UHFFFAOYSA-N
XLogP3.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-Dihydroindol-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 861216
2-[1-(3-Methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3212981
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
N-(3-Acetylamino-phenyl)-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644552
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 648639
N-{3-[2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 651076
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 698446
N-(2-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1081023
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(4-methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1150461
1-{[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}-1,2,3,4-tetrahydroquinoline
CID 1250302
N-(2-benzylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2086004

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (CID 652185) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone is CCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The InChIKey is FNMHHCNSTAKKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-2-23-19(20-21-22-23)26-13-18(25)24-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)24/h3-10H,2,11-13H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone has a molecular weight of 365.46 g/mol, XLogP of 3.25, 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-ethyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 652185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).