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

C23H26N6OS — CID 60558622

IUPAC2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
SMILESCc1cccc(C)c1-n1nnnc1CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C23H26N6OS/c1-15(2)12-13-28-22(30)18-10-5-6-11-19(18)24-23(28)31-14-20-25-26-27-29(20)21-16(3)8-7-9-17(21)4/h5-11,15H,12-14H2,1-4H3
InChIKeyBLGFEDHDFRCTFW-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.33
Rot. Bonds7

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

2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one (PubChem CID 60558622) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
PubChem CID60558622
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
SMILESCc1cccc(C)c1-n1nnnc1CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C23H26N6OS/c1-15(2)12-13-28-22(30)18-10-5-6-11-19(18)24-23(28)31-14-20-25-26-27-29(20)21-16(3)8-7-9-17(21)4/h5-11,15H,12-14H2,1-4H3
InChIKeyBLGFEDHDFRCTFW-UHFFFAOYSA-N
XLogP4.33
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one with MolForge

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Related Compounds

3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 55988647
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 55988523
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 46297519
3-propan-2-yl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8807295
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
The IUPAC name of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one (CID 60558622) is 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
The canonical SMILES for 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one is Cc1cccc(C)c1-n1nnnc1CSc1nc2ccccc2c(=O)n1CCC(C)C.
What is the InChIKey of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
The InChIKey is BLGFEDHDFRCTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-15(2)12-13-28-22(30)18-10-5-6-11-19(18)24-23(28)31-14-20-25-26-27-29(20)21-16(3)8-7-9-17(21)4/h5-11,15H,12-14H2,1-4H3.
What are the key properties of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one has a molecular weight of 434.57 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 60558622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).