3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C26H30ClF3N4OS — CID 144834248

IUPAC3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C(C)C)CC3)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C26H30ClF3N4OS/c1-4-36-23-6-5-21(27)12-18(23)15-34-16-31-24-19(14-32-7-9-33(10-8-32)17(2)3)11-20(26(28,29)30)13-22(24)25(34)35/h5-6,11-13,16-17H,4,7-10,14-15H2,1-3H3
InChIKeyYIYPDIOCGFAHCS-UHFFFAOYSA-N
MW539.07 g/mol
LogP5.76
Rot. Bonds7

About 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 144834248) has the molecular formula C26H30ClF3N4OS and a molecular weight of 539.07 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID144834248
Molecular FormulaC26H30ClF3N4OS
Molecular Weight539.07 g/mol
Exact Mass538.18
IUPAC Name3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C(C)C)CC3)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C26H30ClF3N4OS/c1-4-36-23-6-5-21(27)12-18(23)15-34-16-31-24-19(14-32-7-9-33(10-8-32)17(2)3)11-20(26(28,29)30)13-22(24)25(34)35/h5-6,11-13,16-17H,4,7-10,14-15H2,1-3H3
InChIKeyYIYPDIOCGFAHCS-UHFFFAOYSA-N
XLogP5.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 144834248) is 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C(C)C)CC3)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is YIYPDIOCGFAHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4OS/c1-4-36-23-6-5-21(27)12-18(23)15-34-16-31-24-19(14-32-7-9-33(10-8-32)17(2)3)11-20(26(28,29)30)13-22(24)25(34)35/h5-6,11-13,16-17H,4,7-10,14-15H2,1-3H3.
What are the key properties of 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 539.07 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 144834248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).