1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone

C18H18N4OS — CID 43812795

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)N2CCc3ccccc3C2)nc2cccnc21
InChIInChI=1S/C18H18N4OS/c1-21-17-15(7-4-9-19-17)20-18(21)24-12-16(23)22-10-8-13-5-2-3-6-14(13)11-22/h2-7,9H,8,10-12H2,1H3
InChIKeyNHPCEDRYBLHZST-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.65
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone (PubChem CID 43812795) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
PubChem CID43812795
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)N2CCc3ccccc3C2)nc2cccnc21
InChIInChI=1S/C18H18N4OS/c1-21-17-15(7-4-9-19-17)20-18(21)24-12-16(23)22-10-8-13-5-2-3-6-14(13)11-22/h2-7,9H,8,10-12H2,1H3
InChIKeyNHPCEDRYBLHZST-UHFFFAOYSA-N
XLogP2.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone with MolForge

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Related Compounds

2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 645257
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
CID 134010410
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-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3227437
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
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-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2466012
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
CID 46359973

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone (CID 43812795) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone is Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2cccnc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone?
The InChIKey is NHPCEDRYBLHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-21-17-15(7-4-9-19-17)20-18(21)24-12-16(23)22-10-8-13-5-2-3-6-14(13)11-22/h2-7,9H,8,10-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone has a molecular weight of 338.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone is sourced from PubChem (CID 43812795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).