7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

C19H16ClF3N2O2S — CID 16504999

IUPAC7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H16ClF3N2O2S/c1-27-8-7-25-17(26)15-6-5-14(20)10-16(15)24-18(25)28-11-12-3-2-4-13(9-12)19(21,22)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyHWQWOKJALFYCAT-UHFFFAOYSA-N
MW428.86 g/mol
LogP5.01
Rot. Bonds6

About 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 16504999) has the molecular formula C19H16ClF3N2O2S and a molecular weight of 428.86 g/mol. Its IUPAC name is 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID16504999
Molecular FormulaC19H16ClF3N2O2S
Molecular Weight428.86 g/mol
Exact Mass428.06
IUPAC Name7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H16ClF3N2O2S/c1-27-8-7-25-17(26)15-6-5-14(20)10-16(15)24-18(25)28-11-12-3-2-4-13(9-12)19(21,22)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyHWQWOKJALFYCAT-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
3-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 55631900
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
6-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479682
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
N-benzyl-N-tert-butyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611072
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 52658668

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 16504999) is 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is COCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is HWQWOKJALFYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2S/c1-27-8-7-25-17(26)15-6-5-14(20)10-16(15)24-18(25)28-11-12-3-2-4-13(9-12)19(21,22)23/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 428.86 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 16504999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).