2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide

C25H14Cl4N4O4S — CID 71730589

IUPAC2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc2nc(SCC(=O)NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)n(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C25H14Cl4N4O4S/c1-11-7-8-14-13(9-11)22(35)32(12-5-3-2-4-6-12)25(30-14)38-10-15(34)31-33-23(36)16-17(24(33)37)19(27)21(29)20(28)18(16)26/h2-9H,10H2,1H3,(H,31,34)
InChIKeyJZDFVNUBVPERSF-UHFFFAOYSA-N
MW608.29 g/mol
LogP5.73
Rot. Bonds5

About 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide

2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 71730589) has the molecular formula C25H14Cl4N4O4S and a molecular weight of 608.29 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID71730589
Molecular FormulaC25H14Cl4N4O4S
Molecular Weight608.29 g/mol
Exact Mass605.95
IUPAC Name2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc2nc(SCC(=O)NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)n(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C25H14Cl4N4O4S/c1-11-7-8-14-13(9-11)22(35)32(12-5-3-2-4-6-12)25(30-14)38-10-15(34)31-33-23(36)16-17(24(33)37)19(27)21(29)20(28)18(16)26/h2-9H,10H2,1H3,(H,31,34)
InChIKeyJZDFVNUBVPERSF-UHFFFAOYSA-N
XLogP5.73
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.29
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-(4-acetamidophenyl)-2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2084367
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-3-phenylquinazolin-4-one
CID 175667679
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(cyclohexylideneamino)acetamide
CID 102123165
3-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 127032464
N-(2-chloro-4-methylphenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783686
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (CID 71730589) is 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is Cc1ccc2nc(SCC(=O)NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)n(-c3ccccc3)c(=O)c2c1.
What is the InChIKey of 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is JZDFVNUBVPERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl4N4O4S/c1-11-7-8-14-13(9-11)22(35)32(12-5-3-2-4-6-12)25(30-14)38-10-15(34)31-33-23(36)16-17(24(33)37)19(27)21(29)20(28)18(16)26/h2-9H,10H2,1H3,(H,31,34).
What are the key properties of 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 608.29 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 71730589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).