2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one

C16H12N4O5S — CID 162675796

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C16H12N4O5S/c1-18-15(21)13-4-2-3-5-14(13)17-16(18)26-9-10-6-11(19(22)23)8-12(7-10)20(24)25/h2-8H,9H2,1H3
InChIKeyFZDGROVEOWJKGJ-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one

2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 162675796) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID162675796
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C16H12N4O5S/c1-18-15(21)13-4-2-3-5-14(13)17-16(18)26-9-10-6-11(19(22)23)8-12(7-10)20(24)25/h2-8H,9H2,1H3
InChIKeyFZDGROVEOWJKGJ-UHFFFAOYSA-N
XLogP3.04
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one (CID 162675796) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is FZDGROVEOWJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-18-15(21)13-4-2-3-5-14(13)17-16(18)26-9-10-6-11(19(22)23)8-12(7-10)20(24)25/h2-8H,9H2,1H3.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 372.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 162675796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).