3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one

C29H28Cl2N4O2S — CID 3904803

IUPAC3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
SMILESCc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C29H28Cl2N4O2S/c1-20-7-2-5-10-25(20)33-14-16-34(17-15-33)27(36)11-6-18-38-29-32-24-9-4-3-8-22(24)28(37)35(29)26-13-12-21(30)19-23(26)31/h2-5,7-10,12-13,19H,6,11,14-18H2,1H3
InChIKeyQJUJMNYDMGWSKE-UHFFFAOYSA-N
MW567.54 g/mol
LogP6.22
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one

3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one (PubChem CID 3904803) has the molecular formula C29H28Cl2N4O2S and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
PubChem CID3904803
Molecular FormulaC29H28Cl2N4O2S
Molecular Weight567.54 g/mol
Exact Mass566.13
IUPAC Name3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
SMILESCc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C29H28Cl2N4O2S/c1-20-7-2-5-10-25(20)33-14-16-34(17-15-33)27(36)11-6-18-38-29-32-24-9-4-3-8-22(24)28(37)35(29)26-13-12-21(30)19-23(26)31/h2-5,7-10,12-13,19H,6,11,14-18H2,1H3
InChIKeyQJUJMNYDMGWSKE-UHFFFAOYSA-N
XLogP6.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734582
N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 4265126
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3637227
3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
CID 71521988
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
3-(3-chlorophenyl)-2-[5-(2,6-dimethylmorpholin-4-yl)-5-oxopentyl]sulfanylquinazolin-4-one
CID 42734630
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537
1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 2435981
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one (CID 3904803) is 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one is Cc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
The InChIKey is QJUJMNYDMGWSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2S/c1-20-7-2-5-10-25(20)33-14-16-34(17-15-33)27(36)11-6-18-38-29-32-24-9-4-3-8-22(24)28(37)35(29)26-13-12-21(30)19-23(26)31/h2-5,7-10,12-13,19H,6,11,14-18H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one has a molecular weight of 567.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3904803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).