3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H22N4OS2 — CID 167795225

IUPAC3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESC#CCCC1(CCSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)N=N1
InChIInChI=1S/C22H22N4OS2/c1-4-5-11-22(24-25-22)12-13-28-21-23-19-18(15(2)16(3)29-19)20(27)26(21)14-17-9-7-6-8-10-17/h1,6-10H,5,11-14H2,2-3H3
InChIKeyOYFYWNJFZUCLHX-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.18
Rot. Bonds8

About 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 167795225) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID167795225
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESC#CCCC1(CCSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)N=N1
InChIInChI=1S/C22H22N4OS2/c1-4-5-11-22(24-25-22)12-13-28-21-23-19-18(15(2)16(3)29-19)20(27)26(21)14-17-9-7-6-8-10-17/h1,6-10H,5,11-14H2,2-3H3
InChIKeyOYFYWNJFZUCLHX-UHFFFAOYSA-N
XLogP5.18
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 167795225) is 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is C#CCCC1(CCSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)N=N1.
What is the InChIKey of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OYFYWNJFZUCLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-4-5-11-22(24-25-22)12-13-28-21-23-19-18(15(2)16(3)29-19)20(27)26(21)14-17-9-7-6-8-10-17/h1,6-10H,5,11-14H2,2-3H3.
What are the key properties of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167795225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).