1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone

C26H22N4OS2 — CID 1431091

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone
SMILESCc1cc(C)c2cc3c(nc2c1)sc1c(SCC(=O)N2CCCc4ccccc42)ncnc13
InChIInChI=1S/C26H22N4OS2/c1-15-10-16(2)18-12-19-23-24(33-25(19)29-20(18)11-15)26(28-14-27-23)32-13-22(31)30-9-5-7-17-6-3-4-8-21(17)30/h3-4,6,8,10-12,14H,5,7,9,13H2,1-2H3
InChIKeyWQTZWBUJRFRGGH-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.08
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone (PubChem CID 1431091) has the molecular formula C26H22N4OS2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone
PubChem CID1431091
Molecular FormulaC26H22N4OS2
Molecular Weight470.62 g/mol
Exact Mass470.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone
SMILESCc1cc(C)c2cc3c(nc2c1)sc1c(SCC(=O)N2CCCc4ccccc42)ncnc13
InChIInChI=1S/C26H22N4OS2/c1-15-10-16(2)18-12-19-23-24(33-25(19)29-20(18)11-15)26(28-14-27-23)32-13-22(31)30-9-5-7-17-6-3-4-8-21(17)30/h3-4,6,8,10-12,14H,5,7,9,13H2,1-2H3
InChIKeyWQTZWBUJRFRGGH-UHFFFAOYSA-N
XLogP6.08
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
CID 1450236
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1169557
1-(3,4-dihydro-2H-quinolin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707962
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 1144529
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]ethanone
CID 1150059
1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone
CID 43817179
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1132474
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081516
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 18554461
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone (CID 1431091) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone is Cc1cc(C)c2cc3c(nc2c1)sc1c(SCC(=O)N2CCCc4ccccc42)ncnc13.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone?
The InChIKey is WQTZWBUJRFRGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS2/c1-15-10-16(2)18-12-19-23-24(33-25(19)29-20(18)11-15)26(28-14-27-23)32-13-22(31)30-9-5-7-17-6-3-4-8-21(17)30/h3-4,6,8,10-12,14H,5,7,9,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone has a molecular weight of 470.62 g/mol, XLogP of 6.08, 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-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone is sourced from PubChem (CID 1431091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).