2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one

C23H16ClN3O2S — CID 39803813

IUPAC2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc3ccccc3o2)n1Cc1ccccc1Cl
InChIInChI=1S/C23H16ClN3O2S/c24-17-9-3-1-7-15(17)13-27-22(28)16-8-2-4-10-18(16)26-23(27)30-14-21-25-19-11-5-6-12-20(19)29-21/h1-12H,13-14H2
InChIKeyWUXVMTMOBMDAHP-UHFFFAOYSA-N
MW433.92 g/mol
LogP5.53
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one (PubChem CID 39803813) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one
PubChem CID39803813
Molecular FormulaC23H16ClN3O2S
Molecular Weight433.92 g/mol
Exact Mass433.07
IUPAC Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc3ccccc3o2)n1Cc1ccccc1Cl
InChIInChI=1S/C23H16ClN3O2S/c24-17-9-3-1-7-15(17)13-27-22(28)16-8-2-4-10-18(16)26-23(27)30-14-21-25-19-11-5-6-12-20(19)29-21/h1-12H,13-14H2
InChIKeyWUXVMTMOBMDAHP-UHFFFAOYSA-N
XLogP5.53
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38827455
4-[[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 24526797
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274
2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7581120
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-[(2-chlorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 4198058
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 29390993

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one (CID 39803813) is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc3ccccc3o2)n1Cc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
The InChIKey is WUXVMTMOBMDAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c24-17-9-3-1-7-15(17)13-27-22(28)16-8-2-4-10-18(16)26-23(27)30-14-21-25-19-11-5-6-12-20(19)29-21/h1-12H,13-14H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one has a molecular weight of 433.92 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 39803813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).