(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one

C23H28N2OS — CID 135714927

IUPAC(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESC=C(C)CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H28N2OS/c1-15(2)14-27-22-24-20-18-12-8-7-9-16(18)13-23(3,19(20)21(26)25-22)17-10-5-4-6-11-17/h7-9,12,17H,1,4-6,10-11,13-14H2,2-3H3,(H,24,25,26)/t23-/m1/s1
InChIKeyUXUIPHUVIBEZPA-HSZRJFAPSA-N
MW380.56 g/mol
LogP5.50
Rot. Bonds4

About (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one

(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135714927) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135714927
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESC=C(C)CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H28N2OS/c1-15(2)14-27-22-24-20-18-12-8-7-9-16(18)13-23(3,19(20)21(26)25-22)17-10-5-4-6-11-17/h7-9,12,17H,1,4-6,10-11,13-14H2,2-3H3,(H,24,25,26)/t23-/m1/s1
InChIKeyUXUIPHUVIBEZPA-HSZRJFAPSA-N
XLogP5.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135714927) is (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one is C=C(C)CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2.
What is the InChIKey of (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is UXUIPHUVIBEZPA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-15(2)14-27-22-24-20-18-12-8-7-9-16(18)13-23(3,19(20)21(26)25-22)17-10-5-4-6-11-17/h7-9,12,17H,1,4-6,10-11,13-14H2,2-3H3,(H,24,25,26)/t23-/m1/s1.
What are the key properties of (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 380.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135714927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).