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

C29H32N2O3S — CID 135454588

IUPACethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc2c(c(=O)[nH]1)C(C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1
InChIInChI=1S/C29H32N2O3S/c1-3-34-27(33)25(19-12-6-4-7-13-19)35-28-30-24-22-17-11-10-14-20(22)18-29(2,23(24)26(32)31-28)21-15-8-5-9-16-21/h4,6-7,10-14,17,21,25H,3,5,8-9,15-16,18H2,1-2H3,(H,30,31,32)
InChIKeyRESGVPIUXWHMPI-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.23
Rot. Bonds6

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

ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate (PubChem CID 135454588) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate
PubChem CID135454588
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Nameethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc2c(c(=O)[nH]1)C(C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1
InChIInChI=1S/C29H32N2O3S/c1-3-34-27(33)25(19-12-6-4-7-13-19)35-28-30-24-22-17-11-10-14-20(22)18-29(2,23(24)26(32)31-28)21-15-8-5-9-16-21/h4,6-7,10-14,17,21,25H,3,5,8-9,15-16,18H2,1-2H3,(H,30,31,32)
InChIKeyRESGVPIUXWHMPI-UHFFFAOYSA-N
XLogP6.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate (CID 135454588) is ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1nc2c(c(=O)[nH]1)C(C)(C1CCCCC1)Cc1ccccc1-2)c1ccccc1.
What is the InChIKey of ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate?
The InChIKey is RESGVPIUXWHMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-3-34-27(33)25(19-12-6-4-7-13-19)35-28-30-24-22-17-11-10-14-20(22)18-29(2,23(24)26(32)31-28)21-15-8-5-9-16-21/h4,6-7,10-14,17,21,25H,3,5,8-9,15-16,18H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate?
ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate has a molecular weight of 488.65 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 135454588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).