methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate

C18H15NO3S — CID 20937719

IUPACmethyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H15NO3S/c1-22-18(21)15-16(20)13-9-5-6-10-14(13)19-17(15)23-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXPIPRJILSJJQJZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate

methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 20937719) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID20937719
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namemethyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H15NO3S/c1-22-18(21)15-16(20)13-9-5-6-10-14(13)19-17(15)23-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXPIPRJILSJJQJZ-UHFFFAOYSA-N
XLogP3.61
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937761
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 22424267
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937691
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate
CID 14437284
3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
CID 12021410
methyl 2-(methoxycarbonylamino)-4-oxo-1H-quinoline-3-carboxylate
CID 11323355
methyl 4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
CID 71495071
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 20937719) is methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(SCc2ccccc2)[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is XPIPRJILSJJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-18(21)15-16(20)13-9-5-6-10-14(13)19-17(15)23-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 20937719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).