7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

C20H20Cl2N2O2S — CID 3969444

IUPAC7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCCOc2ccccc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20Cl2N2O2S/c1-13(2)12-24-19(25)15-8-7-14(21)11-17(15)23-20(24)27-10-9-26-18-6-4-3-5-16(18)22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyGNGHATMYQSCCNB-UHFFFAOYSA-N
MW423.37 g/mol
LogP5.53
Rot. Bonds7

About 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 3969444) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID3969444
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC Name7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCCOc2ccccc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20Cl2N2O2S/c1-13(2)12-24-19(25)15-8-7-14(21)11-17(15)23-20(24)27-10-9-26-18-6-4-3-5-16(18)22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyGNGHATMYQSCCNB-UHFFFAOYSA-N
XLogP5.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 35200691
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
7-chloro-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16511222
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 3969444) is 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCCOc2ccccc2Cl)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is GNGHATMYQSCCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c1-13(2)12-24-19(25)15-8-7-14(21)11-17(15)23-20(24)27-10-9-26-18-6-4-3-5-16(18)22/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 423.37 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 3969444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).