N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide

C17H18N2O3S — CID 86798441

IUPACN-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1CO)c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-11-14-13-5-2-1-4-12(13)7-8-19(14)16(21)10-18-17(22)15-6-3-9-23-15/h1-6,9,14,20H,7-8,10-11H2,(H,18,22)
InChIKeyUFJWCCPDLAUSCK-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.60
Rot. Bonds4

About N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 86798441) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID86798441
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1CO)c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-11-14-13-5-2-1-4-12(13)7-8-19(14)16(21)10-18-17(22)15-6-3-9-23-15/h1-6,9,14,20H,7-8,10-11H2,(H,18,22)
InChIKeyUFJWCCPDLAUSCK-UHFFFAOYSA-N
XLogP1.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 23461482
(4R)-3-[2-(thiophene-2-carbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144843
1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-2-carboxylic acid
CID 43356026
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 110698086
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 81208598
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 43390914
N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 9254175
N-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 115775171
2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212675
N-cyclopropyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 136526356

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 86798441) is N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N1CCc2ccccc2C1CO)c1cccs1.
What is the InChIKey of N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is UFJWCCPDLAUSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-11-14-13-5-2-1-4-12(13)7-8-19(14)16(21)10-18-17(22)15-6-3-9-23-15/h1-6,9,14,20H,7-8,10-11H2,(H,18,22).
What are the key properties of N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 86798441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).