2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C19H14ClF3N2O3S — CID 135971000

IUPAC2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3ccc(SC(F)(F)F)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H14ClF3N2O3S/c1-27-15-8-12-14(9-16(15)28-2)24-17(25-18(12)26)13(20)7-10-3-5-11(6-4-10)29-19(21,22)23/h3-9H,1-2H3,(H,24,25,26)/b13-7-
InChIKeySJGHIWXMBVHFIQ-QPEQYQDCSA-N
MW442.85 g/mol
LogP5.29
Rot. Bonds5

About 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135971000) has the molecular formula C19H14ClF3N2O3S and a molecular weight of 442.85 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135971000
Molecular FormulaC19H14ClF3N2O3S
Molecular Weight442.85 g/mol
Exact Mass442.04
IUPAC Name2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3ccc(SC(F)(F)F)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H14ClF3N2O3S/c1-27-15-8-12-14(9-16(15)28-2)24-17(25-18(12)26)13(20)7-10-3-5-11(6-4-10)29-19(21,22)23/h3-9H,1-2H3,(H,24,25,26)/b13-7-
InChIKeySJGHIWXMBVHFIQ-QPEQYQDCSA-N
XLogP5.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135971000) is 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(/C(Cl)=C/c3ccc(SC(F)(F)F)cc3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is SJGHIWXMBVHFIQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3S/c1-27-15-8-12-14(9-16(15)28-2)24-17(25-18(12)26)13(20)7-10-3-5-11(6-4-10)29-19(21,22)23/h3-9H,1-2H3,(H,24,25,26)/b13-7-.
What are the key properties of 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 442.85 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135971000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).