2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide

C20H18FN3O4S — CID 46566797

IUPAC2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CNC(c2ccc(F)cc2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN3O4S/c1-28-15-8-9-16(17(11-15)24(26)27)23-19(25)12-22-20(18-3-2-10-29-18)13-4-6-14(21)7-5-13/h2-11,20,22H,12H2,1H3,(H,23,25)
InChIKeyYNQCYJYNPHWSDJ-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.12
Rot. Bonds8

About 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 46566797) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID46566797
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CNC(c2ccc(F)cc2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN3O4S/c1-28-15-8-9-16(17(11-15)24(26)27)23-19(25)12-22-20(18-3-2-10-29-18)13-4-6-14(21)7-5-13/h2-11,20,22H,12H2,1H3,(H,23,25)
InChIKeyYNQCYJYNPHWSDJ-UHFFFAOYSA-N
XLogP4.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-(2,4-dimethoxyphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052002
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051915
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 26540797
N-(2,4-difluorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051750
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9370182
2-(2-chloro-4-fluoroanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9099548
methyl 2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetate
CID 94176340
2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7544866
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9331355
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8718187

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 46566797) is 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CNC(c2ccc(F)cc2)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is YNQCYJYNPHWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-28-15-8-9-16(17(11-15)24(26)27)23-19(25)12-22-20(18-3-2-10-29-18)13-4-6-14(21)7-5-13/h2-11,20,22H,12H2,1H3,(H,23,25).
What are the key properties of 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 415.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 46566797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).