2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile

C18H17N5S — CID 23736071

IUPAC2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C18H17N5S/c19-6-7-22-8-10-23(11-9-22)17-16-15(14-4-2-1-3-5-14)12-24-18(16)21-13-20-17/h1-5,12-13H,7-11H2
InChIKeyYMURJYRKJUODQX-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile

2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile (PubChem CID 23736071) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
PubChem CID23736071
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C18H17N5S/c19-6-7-22-8-10-23(11-9-22)17-16-15(14-4-2-1-3-5-14)12-24-18(16)21-13-20-17/h1-5,12-13H,7-11H2
InChIKeyYMURJYRKJUODQX-UHFFFAOYSA-N
XLogP3.00
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile (CID 23736071) is 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The InChIKey is YMURJYRKJUODQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-6-7-22-8-10-23(11-9-22)17-16-15(14-4-2-1-3-5-14)12-24-18(16)21-13-20-17/h1-5,12-13H,7-11H2.
What are the key properties of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile has a molecular weight of 335.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 23736071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).