2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C23H25N3O3S — CID 24980223

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C23H25N3O3S/c1-15-9-10-17(12-16(15)2)26-22(28)19-7-3-4-8-20(19)25-23(26)30-14-21(27)24-13-18-6-5-11-29-18/h3-4,7-10,12,18H,5-6,11,13-14H2,1-2H3,(H,24,27)
InChIKeyYKTMLFLPEHCEIO-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.39
Rot. Bonds6

About 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 24980223) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID24980223
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C23H25N3O3S/c1-15-9-10-17(12-16(15)2)26-22(28)19-7-3-4-8-20(19)25-23(26)30-14-21(27)24-13-18-6-5-11-29-18/h3-4,7-10,12,18H,5-6,11,13-14H2,1-2H3,(H,24,27)
InChIKeyYKTMLFLPEHCEIO-UHFFFAOYSA-N
XLogP3.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 24980223) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YKTMLFLPEHCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-9-10-17(12-16(15)2)26-22(28)19-7-3-4-8-20(19)25-23(26)30-14-21(27)24-13-18-6-5-11-29-18/h3-4,7-10,12,18H,5-6,11,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 24980223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).