N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide

C19H15FN2O4S — CID 8587119

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C19H15FN2O4S/c20-14-8-6-13(7-9-14)19(17-5-2-10-27-17)21-18(23)12-26-16-4-1-3-15(11-16)22(24)25/h1-11,19H,12H2,(H,21,23)/t19-/m0/s1
InChIKeyGTHJFGGYYYJKPX-IBGZPJMESA-N
MW386.40 g/mol
LogP4.08
Rot. Bonds7

About N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide (PubChem CID 8587119) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide
PubChem CID8587119
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C19H15FN2O4S/c20-14-8-6-13(7-9-14)19(17-5-2-10-27-17)21-18(23)12-26-16-4-1-3-15(11-16)22(24)25/h1-11,19H,12H2,(H,21,23)/t19-/m0/s1
InChIKeyGTHJFGGYYYJKPX-IBGZPJMESA-N
XLogP4.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide (CID 8587119) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide?
The InChIKey is GTHJFGGYYYJKPX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15FN2O4S/c20-14-8-6-13(7-9-14)19(17-5-2-10-27-17)21-18(23)12-26-16-4-1-3-15(11-16)22(24)25/h1-11,19H,12H2,(H,21,23)/t19-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide has a molecular weight of 386.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 8587119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).