1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone

C22H25N3O3S — CID 40507352

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-4-25-18-8-6-5-7-17(18)23-22(25)29-14-21(26)24-10-9-15-11-19(27-2)20(28-3)12-16(15)13-24/h5-8,11-12H,4,9-10,13-14H2,1-3H3
InChIKeyYDITZOLQJSALBA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.75
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 40507352) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
PubChem CID40507352
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-4-25-18-8-6-5-7-17(18)23-22(25)29-14-21(26)24-10-9-15-11-19(27-2)20(28-3)12-16(15)13-24/h5-8,11-12H,4,9-10,13-14H2,1-3H3
InChIKeyYDITZOLQJSALBA-UHFFFAOYSA-N
XLogP3.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 46607962
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one
CID 17425744
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27929261
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318144
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone (CID 40507352) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone is CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc21.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is YDITZOLQJSALBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-25-18-8-6-5-7-17(18)23-22(25)29-14-21(26)24-10-9-15-11-19(27-2)20(28-3)12-16(15)13-24/h5-8,11-12H,4,9-10,13-14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 40507352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).