3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione

C23H18N2O2S — CID 59034525

IUPAC3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2cc(C#CCc3ccccc3)sc21
InChIInChI=1S/C23H18N2O2S/c1-24-22-20(15-19(28-22)14-8-13-17-9-4-2-5-10-17)21(26)25(23(24)27)16-18-11-6-3-7-12-18/h2-7,9-12,15H,13,16H2,1H3
InChIKeyOJQUBPATLHUPPS-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.40
Rot. Bonds3

About 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione

3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 59034525) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID59034525
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2cc(C#CCc3ccccc3)sc21
InChIInChI=1S/C23H18N2O2S/c1-24-22-20(15-19(28-22)14-8-13-17-9-4-2-5-10-17)21(26)25(23(24)27)16-18-11-6-3-7-12-18/h2-7,9-12,15H,13,16H2,1H3
InChIKeyOJQUBPATLHUPPS-UHFFFAOYSA-N
XLogP3.40
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 59034525) is 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(C#CCc3ccccc3)sc21.
What is the InChIKey of 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OJQUBPATLHUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-24-22-20(15-19(28-22)14-8-13-17-9-4-2-5-10-17)21(26)25(23(24)27)16-18-11-6-3-7-12-18/h2-7,9-12,15H,13,16H2,1H3.
What are the key properties of 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 386.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59034525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).