methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate

C17H15NO3S — CID 2098683

IUPACmethyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1
InChIInChI=1S/C17H15NO3S/c1-11-9-16(18-14-6-4-3-5-13(11)14)22-10-12-7-8-15(21-12)17(19)20-2/h3-9H,10H2,1-2H3
InChIKeyQKTQJRJQYUPDPT-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.22
Rot. Bonds4

About methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2098683) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2098683
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1
InChIInChI=1S/C17H15NO3S/c1-11-9-16(18-14-6-4-3-5-13(11)14)22-10-12-7-8-15(21-12)17(19)20-2/h3-9H,10H2,1-2H3
InChIKeyQKTQJRJQYUPDPT-UHFFFAOYSA-N
XLogP4.22
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289
methyl 5-[[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 8699335
2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7207283
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175294
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
4-[(4-methylquinolin-2-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2367855
2-[(4-methylquinolin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2456270

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 2098683) is methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1.
What is the InChIKey of methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is QKTQJRJQYUPDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-9-16(18-14-6-4-3-5-13(11)14)22-10-12-7-8-15(21-12)17(19)20-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2098683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).