8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one

C15H9ClN4O5S — CID 162666397

IUPAC8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c(Cl)cccc12
InChIInChI=1S/C15H9ClN4O5S/c16-12-3-1-2-11-13(12)17-15(18-14(11)21)26-7-8-4-9(19(22)23)6-10(5-8)20(24)25/h1-6H,7H2,(H,17,18,21)
InChIKeyDRVCIIPHQKSJIR-UHFFFAOYSA-N
MW392.78 g/mol
LogP3.69
Rot. Bonds5

About 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one

8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 162666397) has the molecular formula C15H9ClN4O5S and a molecular weight of 392.78 g/mol. Its IUPAC name is 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID162666397
Molecular FormulaC15H9ClN4O5S
Molecular Weight392.78 g/mol
Exact Mass392.00
IUPAC Name8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c(Cl)cccc12
InChIInChI=1S/C15H9ClN4O5S/c16-12-3-1-2-11-13(12)17-15(18-14(11)21)26-7-8-4-9(19(22)23)6-10(5-8)20(24)25/h1-6H,7H2,(H,17,18,21)
InChIKeyDRVCIIPHQKSJIR-UHFFFAOYSA-N
XLogP3.69
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.69
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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Related Compounds

2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 162669465
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
6-[(3-fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135748657
N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616838
2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one
CID 135723541
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616776
(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714288
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 1422924

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 162666397) is 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is DRVCIIPHQKSJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O5S/c16-12-3-1-2-11-13(12)17-15(18-14(11)21)26-7-8-4-9(19(22)23)6-10(5-8)20(24)25/h1-6H,7H2,(H,17,18,21).
What are the key properties of 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one?
8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 392.78 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 162666397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).