4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

C24H23N3O3S — CID 123278008

IUPAC4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccccc1CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)O)CC1
InChIInChI=1S/C24H23N3O3S/c25-13-18-5-1-2-6-19(18)15-31-24-26-21-8-4-3-7-20(21)22(28)27(24)14-16-9-11-17(12-10-16)23(29)30/h1-8,16-17H,9-12,14-15H2,(H,29,30)
InChIKeyYPCUXJLGGMLIDY-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.45
Rot. Bonds6

About 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123278008) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID123278008
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccccc1CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)O)CC1
InChIInChI=1S/C24H23N3O3S/c25-13-18-5-1-2-6-19(18)15-31-24-26-21-8-4-3-7-20(21)22(28)27(24)14-16-9-11-17(12-10-16)23(29)30/h1-8,16-17H,9-12,14-15H2,(H,29,30)
InChIKeyYPCUXJLGGMLIDY-UHFFFAOYSA-N
XLogP4.45
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 123278008) is 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YPCUXJLGGMLIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c25-13-18-5-1-2-6-19(18)15-31-24-26-21-8-4-3-7-20(21)22(28)27(24)14-16-9-11-17(12-10-16)23(29)30/h1-8,16-17H,9-12,14-15H2,(H,29,30).
What are the key properties of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123278008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).