methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C20H13F3N2O3S — CID 169207148

IUPACmethyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc3sccc3c2)c1=O
InChIInChI=1S/C20H13F3N2O3S/c1-28-19(27)16-17(24)13-4-2-11(20(21,22)23)9-14(13)25(18(16)26)12-3-5-15-10(8-12)6-7-29-15/h2-9H,24H2,1H3
InChIKeyPFKUWSRIUFUZGS-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.59
Rot. Bonds2

About methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169207148) has the molecular formula C20H13F3N2O3S and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169207148
Molecular FormulaC20H13F3N2O3S
Molecular Weight418.40 g/mol
Exact Mass418.06
IUPAC Namemethyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc3sccc3c2)c1=O
InChIInChI=1S/C20H13F3N2O3S/c1-28-19(27)16-17(24)13-4-2-11(20(21,22)23)9-14(13)25(18(16)26)12-3-5-15-10(8-12)6-7-29-15/h2-9H,24H2,1H3
InChIKeyPFKUWSRIUFUZGS-UHFFFAOYSA-N
XLogP4.59
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-1-(6-amino-2-methyl-3-pyridinyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207365
methyl 4-amino-1-(2,4-dimethylphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207237
methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207061
methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207179
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
cyclopropyl 4-amino-2-oxo-1-phenyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207141
methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
CID 169207180
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-7-bromo-2-oxo-1-quinoxalin-6-ylquinoline-3-carboxylate
CID 169207373

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 169207148) is methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc3sccc3c2)c1=O.
What is the InChIKey of methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is PFKUWSRIUFUZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O3S/c1-28-19(27)16-17(24)13-4-2-11(20(21,22)23)9-14(13)25(18(16)26)12-3-5-15-10(8-12)6-7-29-15/h2-9H,24H2,1H3.
What are the key properties of methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169207148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).