N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

C19H17BrN4O4S — CID 35638396

IUPACN-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nc2ccccc2c1=O
InChIInChI=1S/C19H17BrN4O4S/c1-2-9-23-18(26)13-5-3-4-6-15(13)22-19(23)29-11-17(25)21-16-8-7-12(24(27)28)10-14(16)20/h3-8,10H,2,9,11H2,1H3,(H,21,25)
InChIKeyOVQOCCPUDDYRMI-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.21
Rot. Bonds7

About N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (PubChem CID 35638396) has the molecular formula C19H17BrN4O4S and a molecular weight of 477.34 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
PubChem CID35638396
Molecular FormulaC19H17BrN4O4S
Molecular Weight477.34 g/mol
Exact Mass476.02
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nc2ccccc2c1=O
InChIInChI=1S/C19H17BrN4O4S/c1-2-9-23-18(26)13-5-3-4-6-15(13)22-19(23)29-11-17(25)21-16-8-7-12(24(27)28)10-14(16)20/h3-8,10H,2,9,11H2,1H3,(H,21,25)
InChIKeyOVQOCCPUDDYRMI-UHFFFAOYSA-N
XLogP4.21
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.21
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

N-(2-bromo-4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 29154593
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 31845799
N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
N-(2-ethoxyphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329894
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 29197762
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
N-(2,6-diethylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329899
N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3439349

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (CID 35638396) is N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nc2ccccc2c1=O.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is OVQOCCPUDDYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4S/c1-2-9-23-18(26)13-5-3-4-6-15(13)22-19(23)29-11-17(25)21-16-8-7-12(24(27)28)10-14(16)20/h3-8,10H,2,9,11H2,1H3,(H,21,25).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 477.34 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 35638396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).