3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C23H27N3O2S — CID 2113560

IUPAC3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN(C)C)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-16-10-11-18(17(2)14-16)21(27)15-29-23-24-20-9-6-5-8-19(20)22(28)26(23)13-7-12-25(3)4/h5-6,8-11,14H,7,12-13,15H2,1-4H3
InChIKeyPXBVZSLOSMZELC-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.94
Rot. Bonds8

About 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2113560) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2113560
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN(C)C)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-16-10-11-18(17(2)14-16)21(27)15-29-23-24-20-9-6-5-8-19(20)22(28)26(23)13-7-12-25(3)4/h5-6,8-11,14H,7,12-13,15H2,1-4H3
InChIKeyPXBVZSLOSMZELC-UHFFFAOYSA-N
XLogP3.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 7582889
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 7582860
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 2575420
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
CID 51365508
3-[2-(dimethylamino)ethyl]-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365347
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 2113560) is 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN(C)C)c(C)c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is PXBVZSLOSMZELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-10-11-18(17(2)14-16)21(27)15-29-23-24-20-9-6-5-8-19(20)22(28)26(23)13-7-12-25(3)4/h5-6,8-11,14H,7,12-13,15H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 409.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2113560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).