methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate

C21H18FNO4S — CID 8806518

IUPACmethyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C21H18FNO4S/c1-26-21(25)15-4-2-5-17(12-15)27-13-19(24)23-20(18-6-3-11-28-18)14-7-9-16(22)10-8-14/h2-12,20H,13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyJSPXWCQUDHIGNG-HXUWFJFHSA-N
MW399.44 g/mol
LogP3.96
Rot. Bonds7

About methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate

methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate (PubChem CID 8806518) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate
PubChem CID8806518
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Namemethyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C21H18FNO4S/c1-26-21(25)15-4-2-5-17(12-15)27-13-19(24)23-20(18-6-3-11-28-18)14-7-9-16(22)10-8-14/h2-12,20H,13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyJSPXWCQUDHIGNG-HXUWFJFHSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate (CID 8806518) is methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1.
What is the InChIKey of methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate?
The InChIKey is JSPXWCQUDHIGNG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-26-21(25)15-4-2-5-17(12-15)27-13-19(24)23-20(18-6-3-11-28-18)14-7-9-16(22)10-8-14/h2-12,20H,13H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate?
methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate has a molecular weight of 399.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 8806518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).