2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide

C29H20Cl2N4O4S — CID 23996065

IUPAC2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(-n2c(SC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C29H20Cl2N4O4S/c1-17-11-13-20(16-23(17)31)34-28(37)21-9-5-6-10-24(21)33-29(34)40-26(18-7-3-2-4-8-18)27(36)32-19-12-14-22(30)25(15-19)35(38)39/h2-16,26H,1H3,(H,32,36)
InChIKeySEUROALCWKAHQM-UHFFFAOYSA-N
MW591.48 g/mol
LogP7.38
Rot. Bonds7

About 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide

2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide (PubChem CID 23996065) has the molecular formula C29H20Cl2N4O4S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
PubChem CID23996065
Molecular FormulaC29H20Cl2N4O4S
Molecular Weight591.48 g/mol
Exact Mass590.06
IUPAC Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(-n2c(SC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C29H20Cl2N4O4S/c1-17-11-13-20(16-23(17)31)34-28(37)21-9-5-6-10-24(21)33-29(34)40-26(18-7-3-2-4-8-18)27(36)32-19-12-14-22(30)25(15-19)35(38)39/h2-16,26H,1H3,(H,32,36)
InChIKeySEUROALCWKAHQM-UHFFFAOYSA-N
XLogP7.38
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.48
LogP ≤ 57.38
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-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
CID 23820523
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466148
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3275451
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23798903
(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 2417834
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3954667
(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41096307
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
(2R)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-quinazolin-4-ylsulfanylacetamide
CID 2411275

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide (CID 23996065) is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide is Cc1ccc(-n2c(SC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide?
The InChIKey is SEUROALCWKAHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4O4S/c1-17-11-13-20(16-23(17)31)34-28(37)21-9-5-6-10-24(21)33-29(34)40-26(18-7-3-2-4-8-18)27(36)32-19-12-14-22(30)25(15-19)35(38)39/h2-16,26H,1H3,(H,32,36).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide?
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide has a molecular weight of 591.48 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 23996065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).