2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H9N3OS — CID 70623852

IUPAC2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCc1sccc1-c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C11H9N3OS/c1-2-9-8(3-4-16-9)10-13-6-7(5-12)11(15)14-10/h3-4,6H,2H2,1H3,(H,13,14,15)
InChIKeyFTNMYTHVILIVLT-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.93
Rot. Bonds2

About 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 70623852) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID70623852
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCc1sccc1-c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C11H9N3OS/c1-2-9-8(3-4-16-9)10-13-6-7(5-12)11(15)14-10/h3-4,6H,2H2,1H3,(H,13,14,15)
InChIKeyFTNMYTHVILIVLT-UHFFFAOYSA-N
XLogP1.93
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 70623852) is 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCc1sccc1-c1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FTNMYTHVILIVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-2-9-8(3-4-16-9)10-13-6-7(5-12)11(15)14-10/h3-4,6H,2H2,1H3,(H,13,14,15).
What are the key properties of 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 231.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylthiophen-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 70623852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).