S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate

C21H25NO2S — CID 142866272

IUPACS-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate
SMILESCOC1=C(c2ccc3c(c2)C(CSC(C)=O)=CC(C)(C)N3)C=CCC1
InChIInChI=1S/C21H25NO2S/c1-14(23)25-13-16-12-21(2,3)22-19-10-9-15(11-18(16)19)17-7-5-6-8-20(17)24-4/h5,7,9-12,22H,6,8,13H2,1-4H3
InChIKeyUOACZHOOCLMIQZ-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.26
Rot. Bonds4

About S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate

S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate (PubChem CID 142866272) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate
PubChem CID142866272
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC NameS-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate
SMILESCOC1=C(c2ccc3c(c2)C(CSC(C)=O)=CC(C)(C)N3)C=CCC1
InChIInChI=1S/C21H25NO2S/c1-14(23)25-13-16-12-21(2,3)22-19-10-9-15(11-18(16)19)17-7-5-6-8-20(17)24-4/h5,7,9-12,22H,6,8,13H2,1-4H3
InChIKeyUOACZHOOCLMIQZ-UHFFFAOYSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate with MolForge

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Related Compounds

6-(2-Fluorophenyl)-2,2-dimethyl-4-[(prop-2-en-1-ylsulfanyl)methyl]-1,2-dihydroquinoline
CID 10337273
2,2,4-trimethyl-6-(phenylsulfanylmethyl)-1H-quinoline
CID 319187
4-Allylsulfanylmethyl-2,2-dimethyl-6-phenyl-1,2-dihydroquinoline
CID 10336208
4-Allylsulfanylmethyl-2,2-dimethyl-6-o-tolyl-1,2-dihydroquinoline
CID 11724520
N-([1,1'-Biphenyl]-2-yl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CID 23275956
N-(2,4-dimethylphenyl)-2-propylsulfanylacetamide
CID 1642483
2-(cyclopentylthio)-N-(2,4-dimethylphenyl)acetamide
CID 6456804
3-(2-amino-2-oxoethyl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 45872658
6-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 142866237
6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 142866238
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 585474
N-(2,4-dimethylphenyl)-2-[1-(2-fluorophenyl)ethylsulfanyl]acetamide
CID 60540881

Frequently Asked Questions

What is the IUPAC name of S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate?
The IUPAC name of S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate (CID 142866272) is S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate?
The canonical SMILES for S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate is COC1=C(c2ccc3c(c2)C(CSC(C)=O)=CC(C)(C)N3)C=CCC1.
What is the InChIKey of S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate?
The InChIKey is UOACZHOOCLMIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-14(23)25-13-16-12-21(2,3)22-19-10-9-15(11-18(16)19)17-7-5-6-8-20(17)24-4/h5,7,9-12,22H,6,8,13H2,1-4H3.
What are the key properties of S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate?
S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate has a molecular weight of 355.50 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-1H-quinolin-4-yl]methyl] ethanethioate is sourced from PubChem (CID 142866272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).