methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

C20H18N2O4S — CID 20937761

IUPACmethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)NCc2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H18N2O4S/c1-26-20(25)17-18(24)14-9-5-6-10-15(14)22-19(17)27-12-16(23)21-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyQHMDNRJZJUVMRI-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 20937761) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID20937761
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)NCc2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H18N2O4S/c1-26-20(25)17-18(24)14-9-5-6-10-15(14)22-19(17)27-12-16(23)21-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyQHMDNRJZJUVMRI-UHFFFAOYSA-N
XLogP2.72
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 22424267
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
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000
methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937742
3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
CID 12021410
methyl 4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
CID 71495071
methyl 2-(methoxycarbonylamino)-4-oxo-1H-quinoline-3-carboxylate
CID 11323355
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 20937761) is methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(SCC(=O)NCc2ccccc2)[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is QHMDNRJZJUVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-26-20(25)17-18(24)14-9-5-6-10-15(14)22-19(17)27-12-16(23)21-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 20937761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).