methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate

C23H22N2O2S2 — CID 19686790

IUPACmethyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C23H22N2O2S2/c1-27-22(26)19-15-18(14-16-8-3-2-4-9-16)29-21(19)24-23(28)25-13-7-11-17-10-5-6-12-20(17)25/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,24,28)
InChIKeyOEJFHFZEFQQTKJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.28
Rot. Bonds4

About methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate

methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate (PubChem CID 19686790) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate
PubChem CID19686790
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Namemethyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C23H22N2O2S2/c1-27-22(26)19-15-18(14-16-8-3-2-4-9-16)29-21(19)24-23(28)25-13-7-11-17-10-5-6-12-20(17)25/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,24,28)
InChIKeyOEJFHFZEFQQTKJ-UHFFFAOYSA-N
XLogP5.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
methyl 2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514180
methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655411
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
methyl 2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 22200086
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
methyl 5-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate (CID 19686790) is methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCCc2ccccc21.
What is the InChIKey of methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate?
The InChIKey is OEJFHFZEFQQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-27-22(26)19-15-18(14-16-8-3-2-4-9-16)29-21(19)24-23(28)25-13-7-11-17-10-5-6-12-20(17)25/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,24,28).
What are the key properties of methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate?
methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate has a molecular weight of 422.58 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19686790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).