2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one

C15H11N3O3S — CID 135459359

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C15H11N3O3S/c19-14-12-3-1-2-4-13(12)16-15(17-14)22-9-10-5-7-11(8-6-10)18(20)21/h1-8H,9H2,(H,16,17,19)
InChIKeyASHQVUBDHNQTIG-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.12
Rot. Bonds4

About 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one

2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135459359) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135459359
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C15H11N3O3S/c19-14-12-3-1-2-4-13(12)16-15(17-14)22-9-10-5-7-11(8-6-10)18(20)21/h1-8H,9H2,(H,16,17,19)
InChIKeyASHQVUBDHNQTIG-UHFFFAOYSA-N
XLogP3.12
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 135459359) is 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is ASHQVUBDHNQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-14-12-3-1-2-4-13(12)16-15(17-14)22-9-10-5-7-11(8-6-10)18(20)21/h1-8H,9H2,(H,16,17,19).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 313.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135459359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).