3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile

C20H14N4S — CID 45275056

IUPAC3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIInChI=1S/C20H14N4S/c21-12-14-7-4-8-15(9-14)19-23-18(22)17-11-16(25-20(17)24-19)10-13-5-2-1-3-6-13/h1-9,11H,10H2,(H2,22,23,24)
InChIKeyKJFGCCBQFGTIJE-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.40
Rot. Bonds3

About 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile

3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile (PubChem CID 45275056) has the molecular formula C20H14N4S and a molecular weight of 342.43 g/mol. Its IUPAC name is 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
PubChem CID45275056
Molecular FormulaC20H14N4S
Molecular Weight342.43 g/mol
Exact Mass342.09
IUPAC Name3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIInChI=1S/C20H14N4S/c21-12-14-7-4-8-15(9-14)19-23-18(22)17-11-16(25-20(17)24-19)10-13-5-2-1-3-6-13/h1-9,11H,10H2,(H2,22,23,24)
InChIKeyKJFGCCBQFGTIJE-UHFFFAOYSA-N
XLogP4.40
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile (CID 45275056) is 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1.
What is the InChIKey of 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile?
The InChIKey is KJFGCCBQFGTIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S/c21-12-14-7-4-8-15(9-14)19-23-18(22)17-11-16(25-20(17)24-19)10-13-5-2-1-3-6-13/h1-9,11H,10H2,(H2,22,23,24).
What are the key properties of 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile?
3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile has a molecular weight of 342.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-benzylthieno[2,3-d]pyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 45275056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).