6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one

C22H25BrClN5O2S2 — CID 144834082

IUPAC6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(SC)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O2S2/c1-3-33(31)21-5-4-16(24)11-20(21)26-29-14-25-19-10-15(18(23)12-17(19)22(29)30)13-27-6-8-28(32-2)9-7-27/h4-5,10-12,14,26H,3,6-9,13H2,1-2H3
InChIKeyBMUNEJXAUXAELI-UHFFFAOYSA-N
MW570.97 g/mol
LogP4.21
Rot. Bonds7

About 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one

6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 144834082) has the molecular formula C22H25BrClN5O2S2 and a molecular weight of 570.97 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID144834082
Molecular FormulaC22H25BrClN5O2S2
Molecular Weight570.97 g/mol
Exact Mass569.03
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(SC)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O2S2/c1-3-33(31)21-5-4-16(24)11-20(21)26-29-14-25-19-10-15(18(23)12-17(19)22(29)30)13-27-6-8-28(32-2)9-7-27/h4-5,10-12,14,26H,3,6-9,13H2,1-2H3
InChIKeyBMUNEJXAUXAELI-UHFFFAOYSA-N
XLogP4.21
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one (CID 144834082) is 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(SC)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is BMUNEJXAUXAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN5O2S2/c1-3-33(31)21-5-4-16(24)11-20(21)26-29-14-25-19-10-15(18(23)12-17(19)22(29)30)13-27-6-8-28(32-2)9-7-27/h4-5,10-12,14,26H,3,6-9,13H2,1-2H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 570.97 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 144834082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).