1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C21H19N5OS — CID 3173725

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCn1c2ccccc2c2nnc(SCC(=O)N3CCc4ccccc4C3)nc21
InChIInChI=1S/C21H19N5OS/c1-25-17-9-5-4-8-16(17)19-20(25)22-21(24-23-19)28-13-18(27)26-11-10-14-6-2-3-7-15(14)12-26/h2-9H,10-13H2,1H3
InChIKeyIVBLOLRDQJRLST-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.19
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 3173725) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
PubChem CID3173725
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCn1c2ccccc2c2nnc(SCC(=O)N3CCc4ccccc4C3)nc21
InChIInChI=1S/C21H19N5OS/c1-25-17-9-5-4-8-16(17)19-20(25)22-21(24-23-19)28-13-18(27)26-11-10-14-6-2-3-7-15(14)12-26/h2-9H,10-13H2,1H3
InChIKeyIVBLOLRDQJRLST-UHFFFAOYSA-N
XLogP3.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
N-cyclohexyl-N-methyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3153155
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 51684914
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21373800
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-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 5292061
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-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
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
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
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-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 3173725) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is Cn1c2ccccc2c2nnc(SCC(=O)N3CCc4ccccc4C3)nc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The InChIKey is IVBLOLRDQJRLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-25-17-9-5-4-8-16(17)19-20(25)22-21(24-23-19)28-13-18(27)26-11-10-14-6-2-3-7-15(14)12-26/h2-9H,10-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 389.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3173725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).