ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C23H22FNO2S — CID 90264669

IUPACethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC)cc3)cc2)CC1
InChIInChI=1S/C23H22FNO2S/c1-3-27-22(26)23(12-13-23)18-10-8-16(9-11-18)15-4-6-17(7-5-15)21-19(25-2)14-20(24)28-21/h4-11,14,25H,3,12-13H2,1-2H3
InChIKeyYPDSTTCNGKAANP-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.86
Rot. Bonds6

About ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90264669) has the molecular formula C23H22FNO2S and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID90264669
Molecular FormulaC23H22FNO2S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Nameethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC)cc3)cc2)CC1
InChIInChI=1S/C23H22FNO2S/c1-3-27-22(26)23(12-13-23)18-10-8-16(9-11-18)15-4-6-17(7-5-15)21-19(25-2)14-20(24)28-21/h4-11,14,25H,3,12-13H2,1-2H3
InChIKeyYPDSTTCNGKAANP-UHFFFAOYSA-N
XLogP5.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480414
ethyl 1-[4-[4-[3-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480388
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 135127590
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602853
benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate
CID 118480393

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 90264669) is ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is YPDSTTCNGKAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2S/c1-3-27-22(26)23(12-13-23)18-10-8-16(9-11-18)15-4-6-17(7-5-15)21-19(25-2)14-20(24)28-21/h4-11,14,25H,3,12-13H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90264669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).