methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate

C17H13F3N2O3S — CID 39067872

IUPACmethyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)o1
InChIInChI=1S/C17H13F3N2O3S/c1-9(12-7-8-13(25-12)15(23)24-2)26-14-10-5-3-4-6-11(10)21-16(22-14)17(18,19)20/h3-9H,1-2H3/t9-/m0/s1
InChIKeyHRSLIHSARVMIBB-VIFPVBQESA-N
MW382.36 g/mol
LogP4.88
Rot. Bonds4

About methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate

methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate (PubChem CID 39067872) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate
PubChem CID39067872
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Namemethyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)o1
InChIInChI=1S/C17H13F3N2O3S/c1-9(12-7-8-13(25-12)15(23)24-2)26-14-10-5-3-4-6-11(10)21-16(22-14)17(18,19)20/h3-9H,1-2H3/t9-/m0/s1
InChIKeyHRSLIHSARVMIBB-VIFPVBQESA-N
XLogP4.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate with MolForge

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Related Compounds

(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308147
methyl 5-[1-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]furan-2-carboxylate
CID 47026133
N-naphthalen-2-yl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 18291106
N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 43015451
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41131795
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308160
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 172907338

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate (CID 39067872) is methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc([C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)o1.
What is the InChIKey of methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate?
The InChIKey is HRSLIHSARVMIBB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9(12-7-8-13(25-12)15(23)24-2)26-14-10-5-3-4-6-11(10)21-16(22-14)17(18,19)20/h3-9H,1-2H3/t9-/m0/s1.
What are the key properties of methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate?
methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 39067872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).