sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate

C17H15N2NaO2S — CID 3773368

IUPACsodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate
SMILESCOc1ccc(CCn2c([S-])nc3ccccc3c2=O)cc1.[Na+]
InChIInChI=1S/C17H16N2O2S.Na/c1-21-13-8-6-12(7-9-13)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)22;/h2-9H,10-11H2,1H3,(H,18,22);/q;+1/p-1
InChIKeyGRYUFENTQSZCNM-UHFFFAOYSA-M
MW334.38 g/mol
LogP-0.44
Rot. Bonds4

About sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate

sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate (PubChem CID 3773368) has the molecular formula C17H15N2NaO2S and a molecular weight of 334.38 g/mol. Its IUPAC name is sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate.

Molecular Properties

Compound Namesodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate
PubChem CID3773368
Molecular FormulaC17H15N2NaO2S
Molecular Weight334.38 g/mol
Exact Mass334.08
IUPAC Namesodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate
SMILESCOc1ccc(CCn2c([S-])nc3ccccc3c2=O)cc1.[Na+]
InChIInChI=1S/C17H16N2O2S.Na/c1-21-13-8-6-12(7-9-13)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)22;/h2-9H,10-11H2,1H3,(H,18,22);/q;+1/p-1
InChIKeyGRYUFENTQSZCNM-UHFFFAOYSA-M
XLogP-0.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate?
The IUPAC name of sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate (CID 3773368) is sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate.
What is the SMILES notation for sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate?
The canonical SMILES for sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate is COc1ccc(CCn2c([S-])nc3ccccc3c2=O)cc1.[Na+].
What is the InChIKey of sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate?
The InChIKey is GRYUFENTQSZCNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O2S.Na/c1-21-13-8-6-12(7-9-13)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)22;/h2-9H,10-11H2,1H3,(H,18,22);/q;+1/p-1.
What are the key properties of sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate?
sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate has a molecular weight of 334.38 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazoline-2-thiolate is sourced from PubChem (CID 3773368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).