5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide

C17H15ClF4N2O3S — CID 78894139

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C17H15ClF4N2O3S/c1-9-6-13(24-15(25)11-3-2-10(19)7-12(11)18)28-14(9)16(26)23-4-5-27-8-17(20,21)22/h2-3,6-7H,4-5,8H2,1H3,(H,23,26)(H,24,25)
InChIKeyOQCMBCDIONKKHX-UHFFFAOYSA-N
MW438.83 g/mol
LogP4.41
Rot. Bonds7

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide (PubChem CID 78894139) has the molecular formula C17H15ClF4N2O3S and a molecular weight of 438.83 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
PubChem CID78894139
Molecular FormulaC17H15ClF4N2O3S
Molecular Weight438.83 g/mol
Exact Mass438.04
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C17H15ClF4N2O3S/c1-9-6-13(24-15(25)11-3-2-10(19)7-12(11)18)28-14(9)16(26)23-4-5-27-8-17(20,21)22/h2-3,6-7H,4-5,8H2,1H3,(H,23,26)(H,24,25)
InChIKeyOQCMBCDIONKKHX-UHFFFAOYSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(4-chlorophenoxy)ethyl]-3-methylthiophene-2-carboxamide
CID 55729508
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-phenoxypropyl)thiophene-2-carboxamide
CID 55789182
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55789080
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiophene-2-carboxamide
CID 55848337
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(2R)-2-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 120653979
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621
5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 55870829
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 60508076

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide (CID 78894139) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
The InChIKey is OQCMBCDIONKKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N2O3S/c1-9-6-13(24-15(25)11-3-2-10(19)7-12(11)18)28-14(9)16(26)23-4-5-27-8-17(20,21)22/h2-3,6-7H,4-5,8H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide has a molecular weight of 438.83 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 78894139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).