N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide

C26H28N2O3S — CID 86938583

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)sc2C)cc1
InChIInChI=1S/C26H28N2O3S/c1-18-23(20-9-11-22(31-2)12-10-20)16-24(32-18)26(30)27-14-5-8-25(29)28-15-13-19-6-3-4-7-21(19)17-28/h3-4,6-7,9-12,16H,5,8,13-15,17H2,1-2H3,(H,27,30)
InChIKeyOWHBRAOZLQJLKF-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.83
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide (PubChem CID 86938583) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
PubChem CID86938583
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)sc2C)cc1
InChIInChI=1S/C26H28N2O3S/c1-18-23(20-9-11-22(31-2)12-10-20)16-24(32-18)26(30)27-14-5-8-25(29)28-15-13-19-6-3-4-7-21(19)17-28/h3-4,6-7,9-12,16H,5,8,13-15,17H2,1-2H3,(H,27,30)
InChIKeyOWHBRAOZLQJLKF-UHFFFAOYSA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 86938825
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 78779390
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 86938826
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 39617601
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
CID 86938809
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
CID 86938580
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
[4-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31188365

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide (CID 86938583) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide is COc1ccc(-c2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)sc2C)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide?
The InChIKey is OWHBRAOZLQJLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-23(20-9-11-22(31-2)12-10-20)16-24(32-18)26(30)27-14-5-8-25(29)28-15-13-19-6-3-4-7-21(19)17-28/h3-4,6-7,9-12,16H,5,8,13-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 86938583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).