N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide

C21H26N4OS — CID 53391875

IUPACN'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
SMILESCN1CCC[C@H]1CCN1C(=O)CCc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C21H26N4OS/c1-24-11-2-4-17(24)10-12-25-18-8-7-16(14-15(18)6-9-20(25)26)23-21(22)19-5-3-13-27-19/h3,5,7-8,13-14,17H,2,4,6,9-12H2,1H3,(H2,22,23)/t17-/m0/s1
InChIKeyHCUBLNYMRSOIMI-KRWDZBQOSA-N
MW382.53 g/mol
LogP3.55
Rot. Bonds5

About N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide

N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide (PubChem CID 53391875) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
PubChem CID53391875
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
SMILESCN1CCC[C@H]1CCN1C(=O)CCc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C21H26N4OS/c1-24-11-2-4-17(24)10-12-25-18-8-7-16(14-15(18)6-9-20(25)26)23-21(22)19-5-3-13-27-19/h3,5,7-8,13-14,17H,2,4,6,9-12H2,1H3,(H2,22,23)/t17-/m0/s1
InChIKeyHCUBLNYMRSOIMI-KRWDZBQOSA-N
XLogP3.55
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
CID 90665100
N'-[1-[2-(dimethylamino)ethyl]-2-methylidene-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide;N'-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;N'-[1-(1-methylpiperidin-4-yl)-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide;bis(N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide)
CID 158446939
N'-[1-[2-(1-methylpiperidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
CID 24759031
N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
CID 24758686
N'-[1-[2-(methylamino)ethyl]-2-methylidene-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
CID 59807080
N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
CID 10068681
N'-[2-methylidene-1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide
CID 59807124
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332
N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
CID 10199347
4-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]piperidine-1-carboxylic acid
CID 67492758
N'-[1-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide
CID 25014790
N'-[1-(1-iodopiperidin-4-yl)-3-methyl-2-oxo-3H-indol-5-yl]thiophene-2-carboximidamide
CID 145480764

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide (CID 53391875) is N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide is CN1CCC[C@H]1CCN1C(=O)CCc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide?
The InChIKey is HCUBLNYMRSOIMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-24-11-2-4-17(24)10-12-25-18-8-7-16(14-15(18)6-9-20(25)26)23-21(22)19-5-3-13-27-19/h3,5,7-8,13-14,17H,2,4,6,9-12H2,1H3,(H2,22,23)/t17-/m0/s1.
What are the key properties of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide?
N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide has a molecular weight of 382.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 53391875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).