2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H19N3O2S — CID 3463697

IUPAC2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCNCc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H19N3O2S/c1-11-14(12-6-4-3-5-7-12)15-16(21)19-13(20-17(15)23-11)10-18-8-9-22-2/h3-7,18H,8-10H2,1-2H3,(H,19,20,21)
InChIKeyBFQOVSMVYOQIMB-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.70
Rot. Bonds6

About 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3463697) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3463697
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCNCc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H19N3O2S/c1-11-14(12-6-4-3-5-7-12)15-16(21)19-13(20-17(15)23-11)10-18-8-9-22-2/h3-7,18H,8-10H2,1-2H3,(H,19,20,21)
InChIKeyBFQOVSMVYOQIMB-UHFFFAOYSA-N
XLogP2.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 3463697) is 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COCCNCc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BFQOVSMVYOQIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-14(12-6-4-3-5-7-12)15-16(21)19-13(20-17(15)23-11)10-18-8-9-22-2/h3-7,18H,8-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3463697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).