2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C23H21N5O3S — CID 3227807

IUPAC2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O
InChIInChI=1S/C23H21N5O3S/c1-14-8-9-18-16(11-14)21-22(28(18)12-20(30)31)24-23(26-25-21)32-13-19(29)27-10-4-6-15-5-2-3-7-17(15)27/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3,(H,30,31)
InChIKeyOSQJWFBCSFSRRV-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.44
Rot. Bonds5

About 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 3227807) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID3227807
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O
InChIInChI=1S/C23H21N5O3S/c1-14-8-9-18-16(11-14)21-22(28(18)12-20(30)31)24-23(26-25-21)32-13-19(29)27-10-4-6-15-5-2-3-7-17(15)27/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3,(H,30,31)
InChIKeyOSQJWFBCSFSRRV-UHFFFAOYSA-N
XLogP3.44
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292658
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
CID 42658649
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1169557
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259274
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630
5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
CID 16773754
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone
CID 3190044
5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 6411380
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404375

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 3227807) is 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O.
What is the InChIKey of 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is OSQJWFBCSFSRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14-8-9-18-16(11-14)21-22(28(18)12-20(30)31)24-23(26-25-21)32-13-19(29)27-10-4-6-15-5-2-3-7-17(15)27/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 447.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 3227807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).