N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C20H15FN4O2S — CID 8879286

IUPACN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN4O2S/c21-14-9-7-13(8-10-14)19(17-6-3-11-28-17)22-18(26)12-25-20(27)15-4-1-2-5-16(15)23-24-25/h1-11,19H,12H2,(H,22,26)/t19-/m1/s1
InChIKeyUFBKAWJJWMGKLW-LJQANCHMSA-N
MW394.43 g/mol
LogP2.90
Rot. Bonds5

About N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 8879286) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID8879286
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC NameN-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN4O2S/c21-14-9-7-13(8-10-14)19(17-6-3-11-28-17)22-18(26)12-25-20(27)15-4-1-2-5-16(15)23-24-25/h1-11,19H,12H2,(H,22,26)/t19-/m1/s1
InChIKeyUFBKAWJJWMGKLW-LJQANCHMSA-N
XLogP2.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide
CID 31589860
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 24520776
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 55433688
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 121349742
2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 55875167
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 46828966
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 8879286) is N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is O=C(Cn1nnc2ccccc2c1=O)N[C@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is UFBKAWJJWMGKLW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c21-14-9-7-13(8-10-14)19(17-6-3-11-28-17)22-18(26)12-25-20(27)15-4-1-2-5-16(15)23-24-25/h1-11,19H,12H2,(H,22,26)/t19-/m1/s1.
What are the key properties of N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 8879286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).