5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride

C23H26ClN5O2S — CID 21250153

IUPAC5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)s1
InChIInChI=1S/C23H25N5O2S.ClH/c1-27-18-6-4-14(23(8-9-23)22(30)28-10-2-3-11-28)12-16(18)26-17(21(27)29)13-15-5-7-19(31-15)20(24)25;/h4-7,12H,2-3,8-11,13H2,1H3,(H3,24,25);1H
InChIKeyGSHYEGUYQHJAJA-UHFFFAOYSA-N
MW472.01 g/mol
LogP2.95
Rot. Bonds5

About 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride

5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 21250153) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride
PubChem CID21250153
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)s1
InChIInChI=1S/C23H25N5O2S.ClH/c1-27-18-6-4-14(23(8-9-23)22(30)28-10-2-3-11-28)12-16(18)26-17(21(27)29)13-15-5-7-19(31-15)20(24)25;/h4-7,12H,2-3,8-11,13H2,1H3,(H3,24,25);1H
InChIKeyGSHYEGUYQHJAJA-UHFFFAOYSA-N
XLogP2.95
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride (CID 21250153) is 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)s1.
What is the InChIKey of 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is GSHYEGUYQHJAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S.ClH/c1-27-18-6-4-14(23(8-9-23)22(30)28-10-2-3-11-28)12-16(18)26-17(21(27)29)13-15-5-7-19(31-15)20(24)25;/h4-7,12H,2-3,8-11,13H2,1H3,(H3,24,25);1H.
What are the key properties of 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 21250153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).