N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide

C19H18N4O4S — CID 3533739

IUPACN-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C2=CC=CC=C2N=C1SCC3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4S/c1-13(24)20-9-10-22-18(25)16-7-2-3-8-17(16)21-19(22)28-12-14-5-4-6-15(11-14)23(26)27/h2-8,11H,9-10,12H2,1H3,(H,20,24)
InChIKeyNUSJIXAWKQLMOW-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.50
Rot. Bonds6

About N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide

N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide (PubChem CID 3533739) has the molecular formula C19H18N4O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide
PubChem CID3533739
Molecular FormulaC19H18N4O4S
Molecular Weight398.40 g/mol
Exact Mass398.10
IUPAC NameN-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C2=CC=CC=C2N=C1SCC3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4S/c1-13(24)20-9-10-22-18(25)16-7-2-3-8-17(16)21-19(22)28-12-14-5-4-6-15(11-14)23(26)27/h2-8,11H,9-10,12H2,1H3,(H,20,24)
InChIKeyNUSJIXAWKQLMOW-UHFFFAOYSA-N
XLogP2.50
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity636

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide?
The IUPAC name of N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide (CID 3533739) is N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.
What is the SMILES notation for N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide?
The canonical SMILES for N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide is CC(=O)NCCN1C(=O)C2=CC=CC=C2N=C1SCC3=CC(=CC=C3)[N+](=O)[O-].
What is the InChIKey of N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide?
The InChIKey is NUSJIXAWKQLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-13(24)20-9-10-22-18(25)16-7-2-3-8-17(16)21-19(22)28-12-14-5-4-6-15(11-14)23(26)27/h2-8,11H,9-10,12H2,1H3,(H,20,24).
What are the key properties of N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide?
N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide has a molecular weight of 398.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide is sourced from PubChem (CID 3533739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).