1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

C24H24N2OS — CID 3852172

IUPAC1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)cc1C
InChIInChI=1S/C24H24N2OS/c1-16-12-13-19(14-17(16)2)22(27)15-28-24-20-10-6-7-11-21(20)25-23(26-24)18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
InChIKeyBOKKZNJVNYFUQP-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.61
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (PubChem CID 3852172) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
PubChem CID3852172
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)cc1C
InChIInChI=1S/C24H24N2OS/c1-16-12-13-19(14-17(16)2)22(27)15-28-24-20-10-6-7-11-21(20)25-23(26-24)18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
InChIKeyBOKKZNJVNYFUQP-UHFFFAOYSA-N
XLogP5.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (CID 3852172) is 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The InChIKey is BOKKZNJVNYFUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-16-12-13-19(14-17(16)2)22(27)15-28-24-20-10-6-7-11-21(20)25-23(26-24)18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone has a molecular weight of 388.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 3852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).