methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate

C22H15FN2O3S — CID 46519301

IUPACmethyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIInChI=1S/C22H15FN2O3S/c1-28-22(27)13-8-9-16(23)18(11-13)25-21(26)15-12-19(20-7-4-10-29-20)24-17-6-3-2-5-14(15)17/h2-12H,1H3,(H,25,26)
InChIKeyAIPOMMUDYABBOC-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.14
Rot. Bonds4

About methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate

methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate (PubChem CID 46519301) has the molecular formula C22H15FN2O3S and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
PubChem CID46519301
Molecular FormulaC22H15FN2O3S
Molecular Weight406.44 g/mol
Exact Mass406.08
IUPAC Namemethyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIInChI=1S/C22H15FN2O3S/c1-28-22(27)13-8-9-16(23)18(11-13)25-21(26)15-12-19(20-7-4-10-29-20)24-17-6-3-2-5-14(15)17/h2-12H,1H3,(H,25,26)
InChIKeyAIPOMMUDYABBOC-UHFFFAOYSA-N
XLogP5.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 1261711
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
methyl 5-phenyl-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
CID 4154099
N-(2-methylsulfanylphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 1261690
N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 998090
2-thiophen-2-yl-N-[2-(trifluoromethoxy)phenyl]quinoline-4-carboxamide
CID 18268811
N-(4-iodo-2-methylphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 2340923
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 2385229
methyl 4-methyl-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoate
CID 26198220
N-(4,6-dimethyl-2-pyridinyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4588937
N-(4-phenyl-1,3-thiazol-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 2313908

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate (CID 46519301) is methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
The InChIKey is AIPOMMUDYABBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3S/c1-28-22(27)13-8-9-16(23)18(11-13)25-21(26)15-12-19(20-7-4-10-29-20)24-17-6-3-2-5-14(15)17/h2-12H,1H3,(H,25,26).
What are the key properties of methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 46519301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).