1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

C19H21N5O2S — CID 117085543

IUPAC1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1nc(NCCCN2CCCC2=O)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C19H21N5O2S/c1-26-19-22-17(14-12-27-15-7-3-2-6-13(14)15)21-18(23-19)20-9-5-11-24-10-4-8-16(24)25/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,21,22,23)
InChIKeyZVOKMILFZURYIP-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.19
Rot. Bonds7

About 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117085543) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117085543
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1nc(NCCCN2CCCC2=O)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C19H21N5O2S/c1-26-19-22-17(14-12-27-15-7-3-2-6-13(14)15)21-18(23-19)20-9-5-11-24-10-4-8-16(24)25/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,21,22,23)
InChIKeyZVOKMILFZURYIP-UHFFFAOYSA-N
XLogP3.19
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117085543) is 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is COc1nc(NCCCN2CCCC2=O)nc(-c2csc3ccccc23)n1.
What is the InChIKey of 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is ZVOKMILFZURYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-26-19-22-17(14-12-27-15-7-3-2-6-13(14)15)21-18(23-19)20-9-5-11-24-10-4-8-16(24)25/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,21,22,23).
What are the key properties of 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 383.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117085543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).