[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate

C21H18FNO4S — CID 8540773

IUPAC[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@H](c2ccccc2)c2cccs2)cc1F
InChIInChI=1S/C21H18FNO4S/c1-26-17-10-9-15(12-16(17)22)21(25)27-13-19(24)23-20(18-8-5-11-28-18)14-6-3-2-4-7-14/h2-12,20H,13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyWMSBXHYJMFWOKP-HXUWFJFHSA-N
MW399.44 g/mol
LogP3.96
Rot. Bonds7

About [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate

[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 8540773) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
PubChem CID8540773
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@H](c2ccccc2)c2cccs2)cc1F
InChIInChI=1S/C21H18FNO4S/c1-26-17-10-9-15(12-16(17)22)21(25)27-13-19(24)23-20(18-8-5-11-28-18)14-6-3-2-4-7-14/h2-12,20H,13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyWMSBXHYJMFWOKP-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

Analyze [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 7522915
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2,6-difluorobenzoate
CID 46828846
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
CID 9016060
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamidobenzoate
CID 9491556
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8912401
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387032
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 50929744
2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8808304
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
2-(2-fluorophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9011592

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate (CID 8540773) is [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N[C@H](c2ccccc2)c2cccs2)cc1F.
What is the InChIKey of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is WMSBXHYJMFWOKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-26-17-10-9-15(12-16(17)22)21(25)27-13-19(24)23-20(18-8-5-11-28-18)14-6-3-2-4-7-14/h2-12,20H,13H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate?
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate 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 [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8540773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).