2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid

C20H17BrN2O4S — CID 144975031

IUPAC2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCSc1ccc(Cn2cc(C(=O)NCC(=O)O)c(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H17BrN2O4S/c1-28-14-5-2-12(3-6-14)10-23-11-16(20(27)22-9-18(24)25)19(26)15-8-13(21)4-7-17(15)23/h2-8,11H,9-10H2,1H3,(H,22,27)(H,24,25)
InChIKeyMXDUAGGWTTZKTP-UHFFFAOYSA-N
MW461.34 g/mol
LogP3.35
Rot. Bonds6

About 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 144975031) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID144975031
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCSc1ccc(Cn2cc(C(=O)NCC(=O)O)c(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H17BrN2O4S/c1-28-14-5-2-12(3-6-14)10-23-11-16(20(27)22-9-18(24)25)19(26)15-8-13(21)4-7-17(15)23/h2-8,11H,9-10H2,1H3,(H,22,27)(H,24,25)
InChIKeyMXDUAGGWTTZKTP-UHFFFAOYSA-N
XLogP3.35
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525
methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 118585678
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
3-(2-amino-5-oxo-4H-imidazole-3-carbonyl)-1-benzyl-6-bromoquinolin-4-one
CID 118585681
1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide
CID 155924009

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid (CID 144975031) is 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid is CSc1ccc(Cn2cc(C(=O)NCC(=O)O)c(=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is MXDUAGGWTTZKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-28-14-5-2-12(3-6-14)10-23-11-16(20(27)22-9-18(24)25)19(26)15-8-13(21)4-7-17(15)23/h2-8,11H,9-10H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 461.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 144975031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).