2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile

C21H15N3OS — CID 7731798

IUPAC2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESCc1sc2ncn(Cc3ccccc3C#N)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H15N3OS/c1-14-18(15-7-3-2-4-8-15)19-20(26-14)23-13-24(21(19)25)12-17-10-6-5-9-16(17)11-22/h2-10,13H,12H2,1H3
InChIKeyYPLZUSOETJGCIC-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.35
Rot. Bonds3

About 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile

2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile (PubChem CID 7731798) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
PubChem CID7731798
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESCc1sc2ncn(Cc3ccccc3C#N)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H15N3OS/c1-14-18(15-7-3-2-4-8-15)19-20(26-14)23-13-24(21(19)25)12-17-10-6-5-9-16(17)11-22/h2-10,13H,12H2,1H3
InChIKeyYPLZUSOETJGCIC-UHFFFAOYSA-N
XLogP4.35
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile (CID 7731798) is 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile is Cc1sc2ncn(Cc3ccccc3C#N)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
The InChIKey is YPLZUSOETJGCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-14-18(15-7-3-2-4-8-15)19-20(26-14)23-13-24(21(19)25)12-17-10-6-5-9-16(17)11-22/h2-10,13H,12H2,1H3.
What are the key properties of 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile has a molecular weight of 357.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 7731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).