N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide

C20H17FN2O3S2 — CID 55389482

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H17FN2O3S2/c1-13(28-17-10-8-16(9-11-17)23(25)26)20(24)22-19(18-3-2-12-27-18)14-4-6-15(21)7-5-14/h2-13,19H,1H3,(H,22,24)
InChIKeyAFNGEJDBTCUEHV-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.18
Rot. Bonds7

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55389482) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55389482
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H17FN2O3S2/c1-13(28-17-10-8-16(9-11-17)23(25)26)20(24)22-19(18-3-2-12-27-18)14-4-6-15(21)7-5-14/h2-13,19H,1H3,(H,22,24)
InChIKeyAFNGEJDBTCUEHV-UHFFFAOYSA-N
XLogP5.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.18
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

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 55525316
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide
CID 60538187
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566593
2-(4-fluorophenoxy)-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]propanehydrazide
CID 55376670
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 60506189
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55575821
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808919

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55389482) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is AFNGEJDBTCUEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-13(28-17-10-8-16(9-11-17)23(25)26)20(24)22-19(18-3-2-12-27-18)14-4-6-15(21)7-5-14/h2-13,19H,1H3,(H,22,24).
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 416.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55389482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).