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

C20H17FN2O4S — CID 8648103

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17FN2O4S/c1-13-11-16(8-9-17(13)23(25)26)27-12-19(24)22-20(18-3-2-10-28-18)14-4-6-15(21)7-5-14/h2-11,20H,12H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyBOTQWZDGLMENIG-FQEVSTJZSA-N
MW400.43 g/mol
LogP4.39
Rot. Bonds7

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

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 8648103) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID8648103
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17FN2O4S/c1-13-11-16(8-9-17(13)23(25)26)27-12-19(24)22-20(18-3-2-10-28-18)14-4-6-15(21)7-5-14/h2-11,20H,12H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyBOTQWZDGLMENIG-FQEVSTJZSA-N
XLogP4.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.39
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-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 8648103) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is BOTQWZDGLMENIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-13-11-16(8-9-17(13)23(25)26)27-12-19(24)22-20(18-3-2-10-28-18)14-4-6-15(21)7-5-14/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-(3-methyl-4-nitrophenoxy)acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 400.43 g/mol, XLogP of 4.39, 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-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 8648103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).