N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

C24H24FN3O2S — CID 78897906

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2S/c1-16-13-21(27-23(29)18-7-4-8-20(25)14-18)31-22(16)24(30)26-10-12-28-11-9-17-5-2-3-6-19(17)15-28/h2-8,13-14H,9-12,15H2,1H3,(H,26,30)(H,27,29)
InChIKeyRLWSAQIVWDLWQA-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.24
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 78897906) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
PubChem CID78897906
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2S/c1-16-13-21(27-23(29)18-7-4-8-20(25)14-18)31-22(16)24(30)26-10-12-28-11-9-17-5-2-3-6-19(17)15-28/h2-8,13-14H,9-12,15H2,1H3,(H,26,30)(H,27,29)
InChIKeyRLWSAQIVWDLWQA-UHFFFAOYSA-N
XLogP4.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502945
N-(1-benzylpiperidin-4-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55787262
5-[(3-fluorobenzoyl)amino]-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methylthiophene-2-carboxamide
CID 55907645
5-[(3-fluorobenzoyl)amino]-3-methyl-N-(2-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 55852973
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 51958932
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
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 112834301
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 138994070
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55870514

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (CID 78897906) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is RLWSAQIVWDLWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-16-13-21(27-23(29)18-7-4-8-20(25)14-18)31-22(16)24(30)26-10-12-28-11-9-17-5-2-3-6-19(17)15-28/h2-8,13-14H,9-12,15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 78897906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).