5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one

C16H18N2OS — CID 135527645

IUPAC5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(SC)[nH]c(=O)c21
InChIInChI=1S/C16H18N2OS/c1-4-16(2)9-10-7-5-6-8-11(10)13-12(16)14(19)18-15(17-13)20-3/h5-8H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyOHCQAKRPZNYICE-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.38
Rot. Bonds2

About 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one

5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135527645) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135527645
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(SC)[nH]c(=O)c21
InChIInChI=1S/C16H18N2OS/c1-4-16(2)9-10-7-5-6-8-11(10)13-12(16)14(19)18-15(17-13)20-3/h5-8H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyOHCQAKRPZNYICE-UHFFFAOYSA-N
XLogP3.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135527645) is 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one is CCC1(C)Cc2ccccc2-c2nc(SC)[nH]c(=O)c21.
What is the InChIKey of 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is OHCQAKRPZNYICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-4-16(2)9-10-7-5-6-8-11(10)13-12(16)14(19)18-15(17-13)20-3/h5-8H,4,9H2,1-3H3,(H,17,18,19).
What are the key properties of 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one?
5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135527645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).