5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide

C21H16F4N2O2S2 — CID 55871880

IUPAC5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C21H16F4N2O2S2/c1-12-9-17(27-19(28)13-5-4-6-14(22)10-13)31-18(12)20(29)26-15-7-2-3-8-16(15)30-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,29)(H,27,28)
InChIKeyIOOCKIHXFBVXFG-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.35
Rot. Bonds6

About 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide (PubChem CID 55871880) has the molecular formula C21H16F4N2O2S2 and a molecular weight of 468.50 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide
PubChem CID55871880
Molecular FormulaC21H16F4N2O2S2
Molecular Weight468.50 g/mol
Exact Mass468.06
IUPAC Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C21H16F4N2O2S2/c1-12-9-17(27-19(28)13-5-4-6-14(22)10-13)31-18(12)20(29)26-15-7-2-3-8-16(15)30-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,29)(H,27,28)
InChIKeyIOOCKIHXFBVXFG-UHFFFAOYSA-N
XLogP6.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55870514
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CID 51958932
5-[(3-fluorobenzoyl)amino]-N-(2-methoxy-3-pyridinyl)-3-methylthiophene-2-carboxamide
CID 55868210
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55852955
N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 112845668
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502945
N-(3-amino-2-methylpropyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119997371
3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 126273948
N-(5-carbamoyl-2-methoxyphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55882314
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
CID 55990916
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16962409
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CID 43041819

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide (CID 55871880) is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide?
The InChIKey is IOOCKIHXFBVXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O2S2/c1-12-9-17(27-19(28)13-5-4-6-14(22)10-13)31-18(12)20(29)26-15-7-2-3-8-16(15)30-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide?
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55871880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).