6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

C24H15Cl2N3O4S — CID 2127157

IUPAC6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)c(Cl)c3)cc2N1
InChIInChI=1S/C24H15Cl2N3O4S/c25-16-7-6-14(10-17(16)26)29-23(32)15-3-1-2-4-18(15)28-24(29)34-12-20(30)13-5-8-21-19(9-13)27-22(31)11-33-21/h1-10H,11-12H2,(H,27,31)
InChIKeyMJLTZQLJYGEUJE-UHFFFAOYSA-N
MW512.37 g/mol
LogP5.00
Rot. Bonds5

About 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2127157) has the molecular formula C24H15Cl2N3O4S and a molecular weight of 512.37 g/mol. Its IUPAC name is 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2127157
Molecular FormulaC24H15Cl2N3O4S
Molecular Weight512.37 g/mol
Exact Mass511.02
IUPAC Name6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)c(Cl)c3)cc2N1
InChIInChI=1S/C24H15Cl2N3O4S/c25-16-7-6-14(10-17(16)26)29-23(32)15-3-1-2-4-18(15)28-24(29)34-12-20(30)13-5-8-21-19(9-13)27-22(31)11-33-21/h1-10H,11-12H2,(H,27,31)
InChIKeyMJLTZQLJYGEUJE-UHFFFAOYSA-N
XLogP5.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224
6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7878668
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 9381565
6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 9474823
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (CID 2127157) is 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)c(Cl)c3)cc2N1.
What is the InChIKey of 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MJLTZQLJYGEUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O4S/c25-16-7-6-14(10-17(16)26)29-23(32)15-3-1-2-4-18(15)28-24(29)34-12-20(30)13-5-8-21-19(9-13)27-22(31)11-33-21/h1-10H,11-12H2,(H,27,31).
What are the key properties of 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 512.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2127157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).