sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate

C12H7N2NaO3S — CID 23698177

IUPACsodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate
SMILESO=c1[nH]c([O-])c(-c2csc3ccccc23)c(=O)[nH]1.[Na+]
InChIInChI=1S/C12H8N2O3S.Na/c15-10-9(11(16)14-12(17)13-10)7-5-18-8-4-2-1-3-6(7)8;/h1-5H,(H3,13,14,15,16,17);/q;+1/p-1
InChIKeyQNWXMORAGZGKQD-UHFFFAOYSA-M
MW282.26 g/mol
LogP-1.98
Rot. Bonds1

About sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate

sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 23698177) has the molecular formula C12H7N2NaO3S and a molecular weight of 282.26 g/mol. Its IUPAC name is sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

Compound Namesodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate
PubChem CID23698177
Molecular FormulaC12H7N2NaO3S
Molecular Weight282.26 g/mol
Exact Mass282.01
IUPAC Namesodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate
SMILESO=c1[nH]c([O-])c(-c2csc3ccccc23)c(=O)[nH]1.[Na+]
InChIInChI=1S/C12H8N2O3S.Na/c15-10-9(11(16)14-12(17)13-10)7-5-18-8-4-2-1-3-6(7)8;/h1-5H,(H3,13,14,15,16,17);/q;+1/p-1
InChIKeyQNWXMORAGZGKQD-UHFFFAOYSA-M
XLogP-1.98
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate?
The IUPAC name of sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate (CID 23698177) is sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate.
What is the SMILES notation for sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate?
The canonical SMILES for sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate is O=c1[nH]c([O-])c(-c2csc3ccccc23)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate?
The InChIKey is QNWXMORAGZGKQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N2O3S.Na/c15-10-9(11(16)14-12(17)13-10)7-5-18-8-4-2-1-3-6(7)8;/h1-5H,(H3,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate?
sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 282.26 g/mol, XLogP of -1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(1-benzothiophen-3-yl)-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 23698177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).