5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile

C10H7N3O2S — CID 136692341

IUPAC5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile
SMILESCOc1c(-c2ccc(C#N)s2)nc[nH]c1=O
InChIInChI=1S/C10H7N3O2S/c1-15-9-8(12-5-13-10(9)14)7-3-2-6(4-11)16-7/h2-3,5H,1H3,(H,12,13,14)
InChIKeyFSHLMFZJLCSALQ-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.38
Rot. Bonds2

About 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile

5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile (PubChem CID 136692341) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile
PubChem CID136692341
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile
SMILESCOc1c(-c2ccc(C#N)s2)nc[nH]c1=O
InChIInChI=1S/C10H7N3O2S/c1-15-9-8(12-5-13-10(9)14)7-3-2-6(4-11)16-7/h2-3,5H,1H3,(H,12,13,14)
InChIKeyFSHLMFZJLCSALQ-UHFFFAOYSA-N
XLogP1.38
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile (CID 136692341) is 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile is COc1c(-c2ccc(C#N)s2)nc[nH]c1=O.
What is the InChIKey of 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile?
The InChIKey is FSHLMFZJLCSALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c1-15-9-8(12-5-13-10(9)14)7-3-2-6(4-11)16-7/h2-3,5H,1H3,(H,12,13,14).
What are the key properties of 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile?
5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile has a molecular weight of 233.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 136692341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).