N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide

C20H17FN2O5S — CID 8566593

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H17FN2O5S/c1-27-16-9-8-15(23(25)26)11-17(16)28-12-19(24)22-20(18-3-2-10-29-18)13-4-6-14(21)7-5-13/h2-11,20H,12H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyQIABRBVBJWUMBH-FQEVSTJZSA-N
MW416.43 g/mol
LogP4.09
Rot. Bonds8

About N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide (PubChem CID 8566593) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
PubChem CID8566593
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H17FN2O5S/c1-27-16-9-8-15(23(25)26)11-17(16)28-12-19(24)22-20(18-3-2-10-29-18)13-4-6-14(21)7-5-13/h2-11,20H,12H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyQIABRBVBJWUMBH-FQEVSTJZSA-N
XLogP4.09
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808919
2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8808304
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931667
2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 112828270
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52516691
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
2-(2-fluorophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9011592
2-(2-methoxy-5-nitrophenoxy)-N-(1-phenylbutyl)acetamide
CID 51184403
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932010

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide (CID 8566593) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide is COc1ccc([N+](=O)[O-])cc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide?
The InChIKey is QIABRBVBJWUMBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-27-16-9-8-15(23(25)26)11-17(16)28-12-19(24)22-20(18-3-2-10-29-18)13-4-6-14(21)7-5-13/h2-11,20H,12H2,1H3,(H,22,24)/t20-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide has a molecular weight of 416.43 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide is sourced from PubChem (CID 8566593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).