3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one

C25H22N6OS — CID 55988647

IUPAC3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCc1cccc(C)c1-n1nnnc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H22N6OS/c1-17-9-8-10-18(2)23(17)31-22(27-28-29-31)16-33-25-26-21-14-7-6-13-20(21)24(32)30(25)15-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3
InChIKeyBTYFAXBKEAVYPW-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.33
Rot. Bonds6

About 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one

3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 55988647) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID55988647
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCc1cccc(C)c1-n1nnnc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H22N6OS/c1-17-9-8-10-18(2)23(17)31-22(27-28-29-31)16-33-25-26-21-14-7-6-13-20(21)24(32)30(25)15-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3
InChIKeyBTYFAXBKEAVYPW-UHFFFAOYSA-N
XLogP4.33
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 60558622
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 166600575
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 55988647) is 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one is Cc1cccc(C)c1-n1nnnc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is BTYFAXBKEAVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-17-9-8-10-18(2)23(17)31-22(27-28-29-31)16-33-25-26-21-14-7-6-13-20(21)24(32)30(25)15-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 454.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).