(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide

C21H19FN2O4S — CID 9476193

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1-c1cccs1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-13(15-5-7-16(22)8-6-15)23-21(25)14(2)28-19-10-9-17(24(26)27)12-18(19)20-4-3-11-29-20/h3-14H,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyYGGULUSPNRCETG-KBPBESRZSA-N
MW414.46 g/mol
LogP5.11
Rot. Bonds7

About (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide (PubChem CID 9476193) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
PubChem CID9476193
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1-c1cccs1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-13(15-5-7-16(22)8-6-15)23-21(25)14(2)28-19-10-9-17(24(26)27)12-18(19)20-4-3-11-29-20/h3-14H,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyYGGULUSPNRCETG-KBPBESRZSA-N
XLogP5.11
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324679
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methoxyphenoxy)propanamide
CID 99132204
(2R)-2-(2-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 92682028
(2S)-2-(2,3-dichlorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7372385
1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
CID 109415614
(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8752841
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide (CID 9476193) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide is C[C@H](Oc1ccc([N+](=O)[O-])cc1-c1cccs1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide?
The InChIKey is YGGULUSPNRCETG-KBPBESRZSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-13(15-5-7-16(22)8-6-15)23-21(25)14(2)28-19-10-9-17(24(26)27)12-18(19)20-4-3-11-29-20/h3-14H,1-2H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide has a molecular weight of 414.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide is sourced from PubChem (CID 9476193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).