N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide

C17H11BrFN5O2S — CID 90742857

IUPACN-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide
SMILESO=C(Cc1cc2c(F)cccc2[nH]c1=O)Nc1scc(Br)c1-c1ncn[nH]1
InChIInChI=1S/C17H11BrFN5O2S/c18-10-6-27-17(14(10)15-20-7-21-24-15)23-13(25)5-8-4-9-11(19)2-1-3-12(9)22-16(8)26/h1-4,6-7H,5H2,(H,22,26)(H,23,25)(H,20,21,24)
InChIKeyRNMNDJKHWSBZRJ-UHFFFAOYSA-N
MW448.28 g/mol
LogP3.46
Rot. Bonds4

About N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide

N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide (PubChem CID 90742857) has the molecular formula C17H11BrFN5O2S and a molecular weight of 448.28 g/mol. Its IUPAC name is N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide
PubChem CID90742857
Molecular FormulaC17H11BrFN5O2S
Molecular Weight448.28 g/mol
Exact Mass446.98
IUPAC NameN-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide
SMILESO=C(Cc1cc2c(F)cccc2[nH]c1=O)Nc1scc(Br)c1-c1ncn[nH]1
InChIInChI=1S/C17H11BrFN5O2S/c18-10-6-27-17(14(10)15-20-7-21-24-15)23-13(25)5-8-4-9-11(19)2-1-3-12(9)22-16(8)26/h1-4,6-7H,5H2,(H,22,26)(H,23,25)(H,20,21,24)
InChIKeyRNMNDJKHWSBZRJ-UHFFFAOYSA-N
XLogP3.46
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 46869882
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
CID 56661803
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
CID 70226839
3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one
CID 143059341
N-[3-(difluoromethyl)phenyl]-2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetamide
CID 56784265
N-[4-[2-(5-fluoro-2-oxo-1H-quinolin-3-yl)-1H-imidazol-5-yl]phenyl]acetamide
CID 142689243
2-[(2-fluorophenyl)methyl]-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole
CID 158458323
2-(5,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(3,5-difluoro-2-pyridinyl)methyl]acetamide
CID 177350565
N-(2-ethyl-6-methylphenyl)-2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetamide
CID 71979833
N-[(3-fluorophenyl)methyl]-2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetamide
CID 54693788
N-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trifluorophenyl)acetamide
CID 110487509
5-fluoro-2-oxo-1H-quinoline-3-carbaldehyde
CID 141308014

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide?
The IUPAC name of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide (CID 90742857) is N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide.
What is the SMILES notation for N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide?
The canonical SMILES for N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide is O=C(Cc1cc2c(F)cccc2[nH]c1=O)Nc1scc(Br)c1-c1ncn[nH]1.
What is the InChIKey of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide?
The InChIKey is RNMNDJKHWSBZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O2S/c18-10-6-27-17(14(10)15-20-7-21-24-15)23-13(25)5-8-4-9-11(19)2-1-3-12(9)22-16(8)26/h1-4,6-7H,5H2,(H,22,26)(H,23,25)(H,20,21,24).
What are the key properties of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide?
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide has a molecular weight of 448.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide is sourced from PubChem (CID 90742857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).