2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H19N3OS — CID 42257652

IUPAC2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nccn1C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H19N3OS/c21-16(12-22-17-18-8-10-20(17)15-5-6-15)19-9-7-13-3-1-2-4-14(13)11-19/h1-4,8,10,15H,5-7,9,11-12H2
InChIKeyXPHAKFWTQAWCTC-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.89
Rot. Bonds4

About 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 42257652) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID42257652
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nccn1C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H19N3OS/c21-16(12-22-17-18-8-10-20(17)15-5-6-15)19-9-7-13-3-1-2-4-14(13)11-19/h1-4,8,10,15H,5-7,9,11-12H2
InChIKeyXPHAKFWTQAWCTC-UHFFFAOYSA-N
XLogP2.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
CID 134010410
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8878736
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4822096
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
N-cyclopentyl-2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3224647
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21373800
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 94502471
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-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2438222

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 42257652) is 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nccn1C1CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is XPHAKFWTQAWCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-16(12-22-17-18-8-10-20(17)15-5-6-15)19-9-7-13-3-1-2-4-14(13)11-19/h1-4,8,10,15H,5-7,9,11-12H2.
What are the key properties of 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 313.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 42257652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).