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

C22H20FNO3S — CID 90264760

IUPACethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NO)cc3)cc2)CC1
InChIInChI=1S/C22H20FNO3S/c1-2-27-21(25)22(11-12-22)17-9-7-15(8-10-17)14-3-5-16(6-4-14)20-18(24-26)13-19(23)28-20/h3-10,13,24,26H,2,11-12H2,1H3
InChIKeyWDZGKKDKICTJKM-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.62
Rot. Bonds6

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

ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90264760) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID90264760
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Nameethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NO)cc3)cc2)CC1
InChIInChI=1S/C22H20FNO3S/c1-2-27-21(25)22(11-12-22)17-9-7-15(8-10-17)14-3-5-16(6-4-14)20-18(24-26)13-19(23)28-20/h3-10,13,24,26H,2,11-12H2,1H3
InChIKeyWDZGKKDKICTJKM-UHFFFAOYSA-N
XLogP5.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 90264760) is ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NO)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is WDZGKKDKICTJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-2-27-21(25)22(11-12-22)17-9-7-15(8-10-17)14-3-5-16(6-4-14)20-18(24-26)13-19(23)28-20/h3-10,13,24,26H,2,11-12H2,1H3.
What are the key properties of ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90264760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).