3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C23H26N4O2S — CID 78817814

IUPAC3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cccc(-n2c(=S)[nH]c3cc(C(=O)N4CCCN(C)CC4)ccc3c2=O)c1C
InChIInChI=1S/C23H26N4O2S/c1-15-6-4-7-20(16(15)2)27-22(29)18-9-8-17(14-19(18)24-23(27)30)21(28)26-11-5-10-25(3)12-13-26/h4,6-9,14H,5,10-13H2,1-3H3,(H,24,30)
InChIKeyJTPLAZOSOBLYJS-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.44
Rot. Bonds2

About 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 78817814) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID78817814
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cccc(-n2c(=S)[nH]c3cc(C(=O)N4CCCN(C)CC4)ccc3c2=O)c1C
InChIInChI=1S/C23H26N4O2S/c1-15-6-4-7-20(16(15)2)27-22(29)18-9-8-17(14-19(18)24-23(27)30)21(28)26-11-5-10-25(3)12-13-26/h4,6-9,14H,5,10-13H2,1-3H3,(H,24,30)
InChIKeyJTPLAZOSOBLYJS-UHFFFAOYSA-N
XLogP3.44
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 71899731
3-(2,3-dimethylphenyl)-N-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51110508
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683
3-(2,3-dimethylphenyl)-N-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31775957
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 52537498
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
7-(4-methylpiperazine-1-carbonyl)-3-pentyl-1H-quinazoline-2,4-dione
CID 15992912
7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 167899209

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 78817814) is 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is Cc1cccc(-n2c(=S)[nH]c3cc(C(=O)N4CCCN(C)CC4)ccc3c2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JTPLAZOSOBLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-6-4-7-20(16(15)2)27-22(29)18-9-8-17(14-19(18)24-23(27)30)21(28)26-11-5-10-25(3)12-13-26/h4,6-9,14H,5,10-13H2,1-3H3,(H,24,30).
What are the key properties of 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 422.55 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 78817814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).