[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate

C22H20FNO4S — CID 9348416

IUPAC[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESC[C@H](Oc1ccccc1)C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO4S/c1-15(28-18-6-3-2-4-7-18)22(26)27-14-20(25)24-21(19-8-5-13-29-19)16-9-11-17(23)12-10-16/h2-13,15,21H,14H2,1H3,(H,24,25)/t15-,21-/m0/s1
InChIKeyLDGAMEBZVRPSKS-BTYIYWSLSA-N
MW413.47 g/mol
LogP4.10
Rot. Bonds8

About [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate (PubChem CID 9348416) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
PubChem CID9348416
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESC[C@H](Oc1ccccc1)C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO4S/c1-15(28-18-6-3-2-4-7-18)22(26)27-14-20(25)24-21(19-8-5-13-29-19)16-9-11-17(23)12-10-16/h2-13,15,21H,14H2,1H3,(H,24,25)/t15-,21-/m0/s1
InChIKeyLDGAMEBZVRPSKS-BTYIYWSLSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate with MolForge

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Related Compounds

[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 46613600
(2S)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methylphenoxy)propanamide
CID 41441488
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334071
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55400451
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate (CID 9348416) is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate.
What is the SMILES notation for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The canonical SMILES for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate is C[C@H](Oc1ccccc1)C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The InChIKey is LDGAMEBZVRPSKS-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-15(28-18-6-3-2-4-7-18)22(26)27-14-20(25)24-21(19-8-5-13-29-19)16-9-11-17(23)12-10-16/h2-13,15,21H,14H2,1H3,(H,24,25)/t15-,21-/m0/s1.
What are the key properties of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate has a molecular weight of 413.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate is sourced from PubChem (CID 9348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).