2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one

C22H23ClN4O2S — CID 980267

IUPAC2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O2S/c1-2-27-21(29)18-5-3-4-6-19(18)24-22(27)30-15-20(28)26-13-11-25(12-14-26)17-9-7-16(23)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyUOHJTTYUBKMUAQ-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one (PubChem CID 980267) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
PubChem CID980267
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O2S/c1-2-27-21(29)18-5-3-4-6-19(18)24-22(27)30-15-20(28)26-13-11-25(12-14-26)17-9-7-16(23)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyUOHJTTYUBKMUAQ-UHFFFAOYSA-N
XLogP3.51
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one (CID 980267) is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one is CCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
The InChIKey is UOHJTTYUBKMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-2-27-21(29)18-5-3-4-6-19(18)24-22(27)30-15-20(28)26-13-11-25(12-14-26)17-9-7-16(23)8-10-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one has a molecular weight of 442.97 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one is sourced from PubChem (CID 980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).