2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H22FN5OS — CID 6404364

IUPAC2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3c4ccc(F)cc4CC[C@@H]3C)nc1n2C
InChIInChI=1S/C23H22FN5OS/c1-13-4-8-19-17(10-13)21-22(28(19)3)25-23(27-26-21)31-12-20(30)29-14(2)5-6-15-11-16(24)7-9-18(15)29/h4,7-11,14H,5-6,12H2,1-3H3/t14-/m0/s1
InChIKeyQHGPRKDATJPDTL-AWEZNQCLSA-N
MW435.53 g/mol
LogP4.42
Rot. Bonds3

About 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 6404364) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID6404364
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3c4ccc(F)cc4CC[C@@H]3C)nc1n2C
InChIInChI=1S/C23H22FN5OS/c1-13-4-8-19-17(10-13)21-22(28(19)3)25-23(27-26-21)31-12-20(30)29-14(2)5-6-15-11-16(24)7-9-18(15)29/h4,7-11,14H,5-6,12H2,1-3H3/t14-/m0/s1
InChIKeyQHGPRKDATJPDTL-AWEZNQCLSA-N
XLogP4.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404450
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
1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451289
1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155024
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 51687380
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 16762717
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 3648502
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile
CID 4107945
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
5-[3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16882585
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 43813269

Frequently Asked Questions

What is the IUPAC name of 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 6404364) is 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is Cc1ccc2c(c1)c1nnc(SCC(=O)N3c4ccc(F)cc4CC[C@@H]3C)nc1n2C.
What is the InChIKey of 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is QHGPRKDATJPDTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-13-4-8-19-17(10-13)21-22(28(19)3)25-23(27-26-21)31-12-20(30)29-14(2)5-6-15-11-16(24)7-9-18(15)29/h4,7-11,14H,5-6,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 435.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 6404364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).