2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H25N5O2S — CID 42999260

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4ccccc4C3)nc12
InChIInChI=1S/C23H25N5O2S/c1-30-14-6-12-26-21(29)19-9-4-5-10-20(19)28-22(26)24-27(23(28)31)16-25-13-11-17-7-2-3-8-18(17)15-25/h2-5,7-10H,6,11-16H2,1H3
InChIKeyQPLLHWOYMSTYNI-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.23
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42999260) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42999260
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4ccccc4C3)nc12
InChIInChI=1S/C23H25N5O2S/c1-30-14-6-12-26-21(29)19-9-4-5-10-20(19)28-22(26)24-27(23(28)31)16-25-13-11-17-7-2-3-8-18(17)15-25/h2-5,7-10H,6,11-16H2,1H3
InChIKeyQPLLHWOYMSTYNI-UHFFFAOYSA-N
XLogP3.23
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94796715
4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27080848
4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42911325
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55573050
2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18274868
5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 2361203
4-butyl-2-[[(2-chlorophenyl)methyl-methylamino]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17495328
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650872
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42945331

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42999260) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4ccccc4C3)nc12.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QPLLHWOYMSTYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-30-14-6-12-26-21(29)19-9-4-5-10-20(19)28-22(26)24-27(23(28)31)16-25-13-11-17-7-2-3-8-18(17)15-25/h2-5,7-10H,6,11-16H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 435.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42999260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).