2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C23H25N3O4S2 — CID 5134296

IUPAC2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H25N3O4S2/c1-15-8-9-20(16(2)12-15)26-22(28)18-6-4-5-7-19(18)24-23(26)31-13-21(27)25(3)17-10-11-32(29,30)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyXONRJEWCQNTGRH-UHFFFAOYSA-N
MW471.60 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 5134296) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID5134296
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H25N3O4S2/c1-15-8-9-20(16(2)12-15)26-22(28)18-6-4-5-7-19(18)24-23(26)31-13-21(27)25(3)17-10-11-32(29,30)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyXONRJEWCQNTGRH-UHFFFAOYSA-N
XLogP2.74
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 5134296) is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is Cc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is XONRJEWCQNTGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-15-8-9-20(16(2)12-15)26-22(28)18-6-4-5-7-19(18)24-23(26)31-13-21(27)25(3)17-10-11-32(29,30)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3.
What are the key properties of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 471.60 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 5134296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).