N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C16H12N4O4S — CID 135504930

IUPACN-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16-18-13-4-2-1-3-12(13)15(22)19-16/h1-8H,9H2,(H,17,21)(H,18,19,22)
InChIKeyAWJCKSUTABKWJM-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.56
Rot. Bonds5

About N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135504930) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135504930
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16-18-13-4-2-1-3-12(13)15(22)19-16/h1-8H,9H2,(H,17,21)(H,18,19,22)
InChIKeyAWJCKSUTABKWJM-UHFFFAOYSA-N
XLogP2.56
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135504930) is N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is AWJCKSUTABKWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16-18-13-4-2-1-3-12(13)15(22)19-16/h1-8H,9H2,(H,17,21)(H,18,19,22).
What are the key properties of N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 356.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135504930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).