(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate

C22H17NO2S2 — CID 7807552

IUPAC(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCSc1ccc(COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C22H17NO2S2/c1-26-16-10-8-15(9-11-16)14-25-22(24)18-13-20(21-7-4-12-27-21)23-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3
InChIKeyJADCLELILINBPN-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.04
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate

(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 7807552) has the molecular formula C22H17NO2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID7807552
Molecular FormulaC22H17NO2S2
Molecular Weight391.52 g/mol
Exact Mass391.07
IUPAC Name(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCSc1ccc(COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C22H17NO2S2/c1-26-16-10-8-15(9-11-16)14-25-22(24)18-13-20(21-7-4-12-27-21)23-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3
InChIKeyJADCLELILINBPN-UHFFFAOYSA-N
XLogP6.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 5253307
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 3975599
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807522
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2098293
N'-[2-(4-methoxyphenyl)acetyl]-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 31835498
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
N-(2-methylsulfanylphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 1261690

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate (CID 7807552) is (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate is CSc1ccc(COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is JADCLELILINBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S2/c1-26-16-10-8-15(9-11-16)14-25-22(24)18-13-20(21-7-4-12-27-21)23-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 7807552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).