N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide

C19H18N4O4S — CID 3533739

IUPACN-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=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
MW398.44 g/mol
LogP2.73
Rot. Bonds7

About N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide

N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (PubChem CID 3533739) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 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-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
PubChem CID3533739
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=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
XLogP2.73
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-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-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is CC(=O)NCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O.
What is the InChIKey of N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-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-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is sourced from PubChem (CID 3533739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).