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

C20H15FN2O5S — CID 8808919

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2O5S/c21-15-5-3-13(4-6-15)20(18-2-1-9-29-18)22-19(25)12-28-17-8-7-16(23(26)27)10-14(17)11-24/h1-11,20H,12H2,(H,22,25)/t20-/m0/s1
InChIKeyVPZWMFYMGDMDOK-FQEVSTJZSA-N
MW414.41 g/mol
LogP3.89
Rot. Bonds8

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

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide (PubChem CID 8808919) has the molecular formula C20H15FN2O5S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
PubChem CID8808919
Molecular FormulaC20H15FN2O5S
Molecular Weight414.41 g/mol
Exact Mass414.07
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2O5S/c21-15-5-3-13(4-6-15)20(18-2-1-9-29-18)22-19(25)12-28-17-8-7-16(23(26)27)10-14(17)11-24/h1-11,20H,12H2,(H,22,25)/t20-/m0/s1
InChIKeyVPZWMFYMGDMDOK-FQEVSTJZSA-N
XLogP3.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methoxy-5-nitrophenoxy)acetamide
CID 8566593
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
2-(2-formyl-4-nitrophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 8951874
2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8808304
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 112828270
2-(2-fluorophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9011592
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
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide (CID 8808919) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide is O=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The InChIKey is VPZWMFYMGDMDOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15FN2O5S/c21-15-5-3-13(4-6-15)20(18-2-1-9-29-18)22-19(25)12-28-17-8-7-16(23(26)27)10-14(17)11-24/h1-11,20H,12H2,(H,22,25)/t20-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide has a molecular weight of 414.41 g/mol, XLogP of 3.89, 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-formyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 8808919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).