4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one

C16H12N4O2S — CID 86577391

IUPAC4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NCc2cc3ccccc3s2)c2cccnc2n1O
InChIInChI=1S/C16H12N4O2S/c21-16-19-14(12-5-3-7-17-15(12)20(16)22)18-9-11-8-10-4-1-2-6-13(10)23-11/h1-8,22H,9H2,(H,18,19,21)
InChIKeyJMKYKCCBXRBHQY-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.86
Rot. Bonds3

About 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one

4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one (PubChem CID 86577391) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one
PubChem CID86577391
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NCc2cc3ccccc3s2)c2cccnc2n1O
InChIInChI=1S/C16H12N4O2S/c21-16-19-14(12-5-3-7-17-15(12)20(16)22)18-9-11-8-10-4-1-2-6-13(10)23-11/h1-8,22H,9H2,(H,18,19,21)
InChIKeyJMKYKCCBXRBHQY-UHFFFAOYSA-N
XLogP2.86
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one (CID 86577391) is 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one is O=c1nc(NCc2cc3ccccc3s2)c2cccnc2n1O.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JMKYKCCBXRBHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-16-19-14(12-5-3-7-17-15(12)20(16)22)18-9-11-8-10-4-1-2-6-13(10)23-11/h1-8,22H,9H2,(H,18,19,21).
What are the key properties of 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one?
4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one has a molecular weight of 324.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethylamino)-1-hydroxypyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 86577391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).