4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one

C15H14Cl2N2OS — CID 7185534

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c([nH]1)CCCC2
InChIInChI=1S/C15H14Cl2N2OS/c16-11-6-5-9(7-12(11)17)8-21-14-10-3-1-2-4-13(10)18-15(20)19-14/h5-7H,1-4,8H2,(H,18,19,20)
InChIKeyBWAQQQXACJZJTA-UHFFFAOYSA-N
MW341.26 g/mol
LogP4.25
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one

4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one (PubChem CID 7185534) has the molecular formula C15H14Cl2N2OS and a molecular weight of 341.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one
PubChem CID7185534
Molecular FormulaC15H14Cl2N2OS
Molecular Weight341.26 g/mol
Exact Mass340.02
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c([nH]1)CCCC2
InChIInChI=1S/C15H14Cl2N2OS/c16-11-6-5-9(7-12(11)17)8-21-14-10-3-1-2-4-13(10)18-15(20)19-14/h5-7H,1-4,8H2,(H,18,19,20)
InChIKeyBWAQQQXACJZJTA-UHFFFAOYSA-N
XLogP4.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one (CID 7185534) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one is O=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c([nH]1)CCCC2.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The InChIKey is BWAQQQXACJZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2OS/c16-11-6-5-9(7-12(11)17)8-21-14-10-3-1-2-4-13(10)18-15(20)19-14/h5-7H,1-4,8H2,(H,18,19,20).
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one has a molecular weight of 341.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one is sourced from PubChem (CID 7185534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).