ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate

C20H18BrNO3S — CID 144975033

IUPACethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(SC)cc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H18BrNO3S/c1-3-25-20(24)17-12-22(11-13-4-7-15(26-2)8-5-13)18-9-6-14(21)10-16(18)19(17)23/h4-10,12H,3,11H2,1-2H3
InChIKeyDFEGYQMWFDXQIE-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.71
Rot. Bonds5

About ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate

ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 144975033) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate
PubChem CID144975033
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC Nameethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(SC)cc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H18BrNO3S/c1-3-25-20(24)17-12-22(11-13-4-7-15(26-2)8-5-13)18-9-6-14(21)10-16(18)19(17)23/h4-10,12H,3,11H2,1-2H3
InChIKeyDFEGYQMWFDXQIE-UHFFFAOYSA-N
XLogP4.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate (CID 144975033) is ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(SC)cc2)c2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is DFEGYQMWFDXQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3S/c1-3-25-20(24)17-12-22(11-13-4-7-15(26-2)8-5-13)18-9-6-14(21)10-16(18)19(17)23/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 432.34 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 144975033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).