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

C15H15ClN2OS — CID 135494820

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2c1CCCC2
InChIInChI=1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1,3,5,7H,2,4,6,8-9H2,(H,17,18,19)
InChIKeyMMGKLHLGVRBVTK-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.59
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135494820) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135494820
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2c1CCCC2
InChIInChI=1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1,3,5,7H,2,4,6,8-9H2,(H,17,18,19)
InChIKeyMMGKLHLGVRBVTK-UHFFFAOYSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135494820) is 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCCC2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is MMGKLHLGVRBVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1,3,5,7H,2,4,6,8-9H2,(H,17,18,19).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 306.82 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135494820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).