[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone

C17H18N2OS — CID 103420026

IUPAC[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone
SMILESNc1cc(N2CCc3ccccc3C2)sc1C(=O)C1CC1
InChIInChI=1S/C17H18N2OS/c18-14-9-15(21-17(14)16(20)12-5-6-12)19-8-7-11-3-1-2-4-13(11)10-19/h1-4,9,12H,5-8,10,18H2
InChIKeyKSRGBDIDEFWMGI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.49
Rot. Bonds3

About [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone

[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone (PubChem CID 103420026) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone
PubChem CID103420026
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone
SMILESNc1cc(N2CCc3ccccc3C2)sc1C(=O)C1CC1
InChIInChI=1S/C17H18N2OS/c18-14-9-15(21-17(14)16(20)12-5-6-12)19-8-7-11-3-1-2-4-13(11)10-19/h1-4,9,12H,5-8,10,18H2
InChIKeyKSRGBDIDEFWMGI-UHFFFAOYSA-N
XLogP3.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
CID 103420034
[3-amino-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)thiophen-2-yl]-cyclopropylmethanone
CID 103422726
[3-amino-5-(3-ethylpiperidin-1-yl)thiophen-2-yl]-cyclopropylmethanone
CID 103509114
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carboxamide
CID 103420038
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]oxane-4-carboxamide
CID 113042461
1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930535
1-(3-amino-5-piperidin-1-ylthiophen-2-yl)ethanone
CID 103419795
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone (CID 103420026) is [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone is Nc1cc(N2CCc3ccccc3C2)sc1C(=O)C1CC1.
What is the InChIKey of [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is KSRGBDIDEFWMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-14-9-15(21-17(14)16(20)12-5-6-12)19-8-7-11-3-1-2-4-13(11)10-19/h1-4,9,12H,5-8,10,18H2.
What are the key properties of [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone?
[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 298.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103420026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).