N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide

C18H16ClFN2O4S — CID 164792399

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide
SMILESCc1sc(C(=O)C(=O)NC2(C)COC2)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN2O4S/c1-9-11(16(24)21-10-3-4-13(20)12(19)5-10)6-14(27-9)15(23)17(25)22-18(2)7-26-8-18/h3-6H,7-8H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLBUXTQDWOXSHPW-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.19
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide (PubChem CID 164792399) has the molecular formula C18H16ClFN2O4S and a molecular weight of 410.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide
PubChem CID164792399
Molecular FormulaC18H16ClFN2O4S
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide
SMILESCc1sc(C(=O)C(=O)NC2(C)COC2)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN2O4S/c1-9-11(16(24)21-10-3-4-13(20)12(19)5-10)6-14(27-9)15(23)17(25)22-18(2)7-26-8-18/h3-6H,7-8H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLBUXTQDWOXSHPW-UHFFFAOYSA-N
XLogP3.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-5-methyl-4-[(3-methyloxetan-3-yl)sulfamoyl]thiophene-2-carboxamide
CID 121295225
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80719146
N-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzamide
CID 969420
N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285185
N-(3-chloro-4-fluorophenyl)-2-fluoro-5-methylbenzamide
CID 62510400
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
2-chloro-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 885992
N-(3-chloro-4-fluorophenyl)-5-methyl-4-propylthiophene-2-carboxamide
CID 7959725
N-(3-chloro-4-fluorophenyl)-3-methylpyridine-4-carboxamide
CID 110859368
N-(3-chloro-4-fluorophenyl)-4-methyl-1,2-oxazole-5-carboxamide
CID 86768677
N-(3-chloro-4-fluorophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110859324
N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766208

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide (CID 164792399) is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide is Cc1sc(C(=O)C(=O)NC2(C)COC2)cc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide?
The InChIKey is LBUXTQDWOXSHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S/c1-9-11(16(24)21-10-3-4-13(20)12(19)5-10)6-14(27-9)15(23)17(25)22-18(2)7-26-8-18/h3-6H,7-8H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide has a molecular weight of 410.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]thiophene-3-carboxamide is sourced from PubChem (CID 164792399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).