4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide

C18H14FN3O3S — CID 41263224

IUPAC4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN3O3S/c19-13-6-3-11(4-7-13)17(16-2-1-9-26-16)21-18(23)12-5-8-14(20)15(10-12)22(24)25/h1-10,17H,20H2,(H,21,23)/t17-/m1/s1
InChIKeyQFJMNVQELCTPTG-QGZVFWFLSA-N
MW371.39 g/mol
LogP3.90
Rot. Bonds5

About 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide

4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide (PubChem CID 41263224) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
PubChem CID41263224
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN3O3S/c19-13-6-3-11(4-7-13)17(16-2-1-9-26-16)21-18(23)12-5-8-14(20)15(10-12)22(24)25/h1-10,17H,20H2,(H,21,23)/t17-/m1/s1
InChIKeyQFJMNVQELCTPTG-QGZVFWFLSA-N
XLogP3.90
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55575821
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46565128
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46566188
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 24613770
4-(difluoromethoxy)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 43021916
4-fluoro-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 43399300
3,5-difluoro-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8854012
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
2-(dimethylamino)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 94161744

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide (CID 41263224) is 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide is Nc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
The InChIKey is QFJMNVQELCTPTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-13-6-3-11(4-7-13)17(16-2-1-9-26-16)21-18(23)12-5-8-14(20)15(10-12)22(24)25/h1-10,17H,20H2,(H,21,23)/t17-/m1/s1.
What are the key properties of 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 41263224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).