6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H17N3OS — CID 135917765

IUPAC6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1ccccc1CN1CCc2nc(-c3cccs3)[nH]c(=O)c2C1
InChIInChI=1S/C20H17N3OS/c1-2-14-6-3-4-7-15(14)12-23-10-9-17-16(13-23)20(24)22-19(21-17)18-8-5-11-25-18/h1,3-8,11H,9-10,12-13H2,(H,21,22,24)
InChIKeySLSZQGMULXWUKK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.04
Rot. Bonds3

About 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917765) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917765
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1ccccc1CN1CCc2nc(-c3cccs3)[nH]c(=O)c2C1
InChIInChI=1S/C20H17N3OS/c1-2-14-6-3-4-7-15(14)12-23-10-9-17-16(13-23)20(24)22-19(21-17)18-8-5-11-25-18/h1,3-8,11H,9-10,12-13H2,(H,21,22,24)
InChIKeySLSZQGMULXWUKK-UHFFFAOYSA-N
XLogP3.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918144
6-[(2,3-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916685
6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917747
6-[(2-piperidin-1-yl-3-pyridinyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946537
6-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919819
2-phenyl-6-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944003
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
2-thiophen-2-yl-6-[(2,4,5-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916845
6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942899
2-thiophen-2-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916565
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
6-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947670

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917765) is 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C#Cc1ccccc1CN1CCc2nc(-c3cccs3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SLSZQGMULXWUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-2-14-6-3-4-7-15(14)12-23-10-9-17-16(13-23)20(24)22-19(21-17)18-8-5-11-25-18/h1,3-8,11H,9-10,12-13H2,(H,21,22,24).
What are the key properties of 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).