2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one

C19H21N3O2S — CID 86298603

IUPAC2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one
SMILESCCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1
InChIInChI=1S/C19H21N3O2S/c1-3-21-8-10-22(11-9-21)19(24)16-12(2)15-17(25-16)13-6-4-5-7-14(13)18(23)20-15/h4-7H,3,8-11H2,1-2H3,(H,20,23)
InChIKeyWXFGNEQQWVQXJG-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.83
Rot. Bonds2

About 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one

2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one (PubChem CID 86298603) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one
PubChem CID86298603
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one
SMILESCCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1
InChIInChI=1S/C19H21N3O2S/c1-3-21-8-10-22(11-9-21)19(24)16-12(2)15-17(25-16)13-6-4-5-7-14(13)18(23)20-15/h4-7H,3,8-11H2,1-2H3,(H,20,23)
InChIKeyWXFGNEQQWVQXJG-UHFFFAOYSA-N
XLogP2.83
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one?
The IUPAC name of 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one (CID 86298603) is 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one.
What is the SMILES notation for 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one?
The canonical SMILES for 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one is CCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1.
What is the InChIKey of 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one?
The InChIKey is WXFGNEQQWVQXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-21-8-10-22(11-9-21)19(24)16-12(2)15-17(25-16)13-6-4-5-7-14(13)18(23)20-15/h4-7H,3,8-11H2,1-2H3,(H,20,23).
What are the key properties of 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one?
2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one has a molecular weight of 355.46 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one is sourced from PubChem (CID 86298603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).