ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate

C23H28N2O3S — CID 135673916

IUPACethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H28N2O3S/c1-3-28-18(26)14-29-22-24-20-17-12-8-7-9-15(17)13-23(2,19(20)21(27)25-22)16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13-14H2,1-2H3,(H,24,25,27)/t23-/m1/s1
InChIKeyZJORVAHTBUQMKJ-HSZRJFAPSA-N
MW412.56 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate

ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate (PubChem CID 135673916) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
PubChem CID135673916
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Nameethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H28N2O3S/c1-3-28-18(26)14-29-22-24-20-17-12-8-7-9-15(17)13-23(2,19(20)21(27)25-22)16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13-14H2,1-2H3,(H,24,25,27)/t23-/m1/s1
InChIKeyZJORVAHTBUQMKJ-HSZRJFAPSA-N
XLogP4.49
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate (CID 135673916) is ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2.
What is the InChIKey of ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
The InChIKey is ZJORVAHTBUQMKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-28-18(26)14-29-22-24-20-17-12-8-7-9-15(17)13-23(2,19(20)21(27)25-22)16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13-14H2,1-2H3,(H,24,25,27)/t23-/m1/s1.
What are the key properties of ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate has a molecular weight of 412.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135673916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).