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

C22H25N3O3S — CID 86938580

IUPAC5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C22H25N3O3S/c26-20(25-13-11-15-4-1-2-5-17(15)14-25)6-3-12-23-22(28)18-9-10-19(29-18)24-21(27)16-7-8-16/h1-2,4-5,9-10,16H,3,6-8,11-14H2,(H,23,28)(H,24,27)
InChIKeyIISKGWCJXSGEBR-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.19
Rot. Bonds7

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

5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 86938580) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
PubChem CID86938580
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C22H25N3O3S/c26-20(25-13-11-15-4-1-2-5-17(15)14-25)6-3-12-23-22(28)18-9-10-19(29-18)24-21(27)16-7-8-16/h1-2,4-5,9-10,16H,3,6-8,11-14H2,(H,23,28)(H,24,27)
InChIKeyIISKGWCJXSGEBR-UHFFFAOYSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 86938845
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78860343
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78852434
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 86938583
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 86938826
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 86938825
4-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]-2-hydroxybutanoic acid
CID 107832422
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
5-(cyclopropanecarbonylamino)-N-[2-(3,5-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 86848335
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide (CID 86938580) is 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide is O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(NC(=O)C2CC2)s1.
What is the InChIKey of 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is IISKGWCJXSGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(25-13-11-15-4-1-2-5-17(15)14-25)6-3-12-23-22(28)18-9-10-19(29-18)24-21(27)16-7-8-16/h1-2,4-5,9-10,16H,3,6-8,11-14H2,(H,23,28)(H,24,27).
What are the key properties of 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide?
5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 86938580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).