2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C19H26N2OS — CID 155428571

IUPAC2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCCC(C)(C)CC3)nc12
InChIInChI=1S/C19H26N2OS/c1-13-6-4-8-15-17(13)20-16(21-18(15)22)12-23-14-7-5-10-19(2,3)11-9-14/h4,6,8,14H,5,7,9-12H2,1-3H3,(H,20,21,22)
InChIKeyZBAMUAZJPUIJHL-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.82
Rot. Bonds3

About 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 155428571) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID155428571
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCCC(C)(C)CC3)nc12
InChIInChI=1S/C19H26N2OS/c1-13-6-4-8-15-17(13)20-16(21-18(15)22)12-23-14-7-5-10-19(2,3)11-9-14/h4,6,8,14H,5,7,9-12H2,1-3H3,(H,20,21,22)
InChIKeyZBAMUAZJPUIJHL-UHFFFAOYSA-N
XLogP4.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 155428571) is 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCCC(C)(C)CC3)nc12.
What is the InChIKey of 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is ZBAMUAZJPUIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-13-6-4-8-15-17(13)20-16(21-18(15)22)12-23-14-7-5-10-19(2,3)11-9-14/h4,6,8,14H,5,7,9-12H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 330.50 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 155428571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).