3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one

C28H27FN4O3S2 — CID 42743916

IUPAC3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CSCSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H27FN4O3S2/c1-36-23-12-10-21(11-13-23)31-14-16-32(17-15-31)26(34)18-37-19-38-28-30-25-5-3-2-4-24(25)27(35)33(28)22-8-6-20(29)7-9-22/h2-13H,14-19H2,1H3
InChIKeyQHRBUJVINNIMHM-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.66
Rot. Bonds8

About 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one (PubChem CID 42743916) has the molecular formula C28H27FN4O3S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
PubChem CID42743916
Molecular FormulaC28H27FN4O3S2
Molecular Weight550.68 g/mol
Exact Mass550.15
IUPAC Name3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CSCSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H27FN4O3S2/c1-36-23-12-10-21(11-13-23)31-14-16-32(17-15-31)26(34)18-37-19-38-28-30-25-5-3-2-4-24(25)27(35)33(28)22-8-6-20(29)7-9-22/h2-13H,14-19H2,1H3
InChIKeyQHRBUJVINNIMHM-UHFFFAOYSA-N
XLogP4.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743914
2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743890
3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734582
N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
CID 42743909
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42743884
3-(4-fluorophenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2631716
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one (CID 42743916) is 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one is COc1ccc(N2CCN(C(=O)CSCSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one?
The InChIKey is QHRBUJVINNIMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S2/c1-36-23-12-10-21(11-13-23)31-14-16-32(17-15-31)26(34)18-37-19-38-28-30-25-5-3-2-4-24(25)27(35)33(28)22-8-6-20(29)7-9-22/h2-13H,14-19H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one has a molecular weight of 550.68 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).