N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C23H23FN2O2S — CID 86938826

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCCC(=O)N2CCc3ccccc3C2)sc2cccc(F)c12
InChIInChI=1S/C23H23FN2O2S/c1-15-21-18(24)8-4-9-19(21)29-22(15)23(28)25-12-5-10-20(27)26-13-11-16-6-2-3-7-17(16)14-26/h2-4,6-9H,5,10-14H2,1H3,(H,25,28)
InChIKeyXRGHOZYPBBTIAH-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.44
Rot. Bonds5

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 86938826) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID86938826
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCCC(=O)N2CCc3ccccc3C2)sc2cccc(F)c12
InChIInChI=1S/C23H23FN2O2S/c1-15-21-18(24)8-4-9-19(21)29-22(15)23(28)25-12-5-10-20(27)26-13-11-16-6-2-3-7-17(16)14-26/h2-4,6-9H,5,10-14H2,1H3,(H,25,28)
InChIKeyXRGHOZYPBBTIAH-UHFFFAOYSA-N
XLogP4.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 86938825
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062306
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
CID 86938752
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 86938583
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
CID 86938702
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55868118
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
CID 86938580

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 86938826) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCCCC(=O)N2CCc3ccccc3C2)sc2cccc(F)c12.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XRGHOZYPBBTIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-15-21-18(24)8-4-9-19(21)29-22(15)23(28)25-12-5-10-20(27)26-13-11-16-6-2-3-7-17(16)14-26/h2-4,6-9H,5,10-14H2,1H3,(H,25,28).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86938826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).