N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

C21H15F2N3O2S — CID 56514875

IUPACN-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NC(C#N)c1ccccc1F
InChIInChI=1S/C21H15F2N3O2S/c1-12-9-18(26-20(27)13-5-4-6-14(22)10-13)29-19(12)21(28)25-17(11-24)15-7-2-3-8-16(15)23/h2-10,17H,1H3,(H,25,28)(H,26,27)
InChIKeyFMGNMXNAQSQLFV-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.58
Rot. Bonds5

About N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 56514875) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
PubChem CID56514875
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC NameN-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NC(C#N)c1ccccc1F
InChIInChI=1S/C21H15F2N3O2S/c1-12-9-18(26-20(27)13-5-4-6-14(22)10-13)29-19(12)21(28)25-17(11-24)15-7-2-3-8-16(15)23/h2-10,17H,1H3,(H,25,28)(H,26,27)
InChIKeyFMGNMXNAQSQLFV-UHFFFAOYSA-N
XLogP4.58
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 51958932
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502945
5-[(3-fluorobenzoyl)amino]-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylthiophene-2-carboxamide
CID 55824923
N-[(2S)-5-(diethylamino)pentan-2-yl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 52510543
N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 112845668
5-[(3-fluorobenzoyl)amino]-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methylthiophene-2-carboxamide
CID 55907645
N-[(R)-cyano-(2-fluorophenyl)methyl]-3-(dimethylcarbamoylamino)benzamide
CID 95774319
5-[(3-fluorobenzoyl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 60508290
N-(3-amino-2-methylpropyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119997371
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 78897906
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 55871880

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (CID 56514875) is N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NC(C#N)c1ccccc1F.
What is the InChIKey of N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is FMGNMXNAQSQLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-12-9-18(26-20(27)13-5-4-6-14(22)10-13)29-19(12)21(28)25-17(11-24)15-7-2-3-8-16(15)23/h2-10,17H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-fluorophenyl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 56514875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).