methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate

C24H14F6N2O3S — CID 58874793

IUPACmethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C24H14F6N2O3S/c1-35-22(34)20-19(6-7-36-20)32-21(33)13-3-5-17-12(8-13)2-4-18(31-17)14-9-15(23(25,26)27)11-16(10-14)24(28,29)30/h2-11H,1H3,(H,32,33)
InChIKeyUWDKLTCNDSSJOU-UHFFFAOYSA-N
MW524.44 g/mol
LogP7.04
Rot. Bonds4

About methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 58874793) has the molecular formula C24H14F6N2O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate
PubChem CID58874793
Molecular FormulaC24H14F6N2O3S
Molecular Weight524.44 g/mol
Exact Mass524.06
IUPAC Namemethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C24H14F6N2O3S/c1-35-22(34)20-19(6-7-36-20)32-21(33)13-3-5-17-12(8-13)2-4-18(31-17)14-9-15(23(25,26)27)11-16(10-14)24(28,29)30/h2-11H,1H3,(H,32,33)
InChIKeyUWDKLTCNDSSJOU-UHFFFAOYSA-N
XLogP7.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate (CID 58874793) is methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is UWDKLTCNDSSJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N2O3S/c1-35-22(34)20-19(6-7-36-20)32-21(33)13-3-5-17-12(8-13)2-4-18(31-17)14-9-15(23(25,26)27)11-16(10-14)24(28,29)30/h2-11H,1H3,(H,32,33).
What are the key properties of methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 524.44 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58874793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).