1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone

C16H19N3OS — CID 134010410

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
SMILESCCn1ccnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H19N3OS/c1-2-18-10-8-17-16(18)21-12-15(20)19-9-7-13-5-3-4-6-14(13)11-19/h3-6,8,10H,2,7,9,11-12H2,1H3
InChIKeyLITHCCAHUXTCEB-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.58
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone (PubChem CID 134010410) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
PubChem CID134010410
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
SMILESCCn1ccnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H19N3OS/c1-2-18-10-8-17-16(18)21-12-15(20)19-9-7-13-5-3-4-6-14(13)11-19/h3-6,8,10H,2,7,9,11-12H2,1H3
InChIKeyLITHCCAHUXTCEB-UHFFFAOYSA-N
XLogP2.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 42257652
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 36674948
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630246
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4820801
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29317215
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2466012
2-(1-ethylimidazol-2-yl)sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55508324
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374047

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone (CID 134010410) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone is CCn1ccnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone?
The InChIKey is LITHCCAHUXTCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-18-10-8-17-16(18)21-12-15(20)19-9-7-13-5-3-4-6-14(13)11-19/h3-6,8,10H,2,7,9,11-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone has a molecular weight of 301.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 134010410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).