N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide

C17H18N2O3S — CID 86940586

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide
SMILESCSc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)o1
InChIInChI=1S/C17H18N2O3S/c1-23-16-7-6-14(22-16)17(21)18-10-15(20)19-9-8-12-4-2-3-5-13(12)11-19/h2-7H,8-11H2,1H3,(H,18,21)
InChIKeyYJVAEIFANNWGRP-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.32
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide (PubChem CID 86940586) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide
PubChem CID86940586
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide
SMILESCSc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)o1
InChIInChI=1S/C17H18N2O3S/c1-23-16-7-6-14(22-16)17(21)18-10-15(20)19-9-8-12-4-2-3-5-13(12)11-19/h2-7H,8-11H2,1H3,(H,18,21)
InChIKeyYJVAEIFANNWGRP-UHFFFAOYSA-N
XLogP2.32
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 51160741
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110922752
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293118
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide (CID 86940586) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide is CSc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)o1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide?
The InChIKey is YJVAEIFANNWGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23-16-7-6-14(22-16)17(21)18-10-15(20)19-9-8-12-4-2-3-5-13(12)11-19/h2-7H,8-11H2,1H3,(H,18,21).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 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)-2-oxoethyl]-5-methylsulfanylfuran-2-carboxamide is sourced from PubChem (CID 86940586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).