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

C24H30N2O3S — CID 135832854

IUPACethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H30N2O3S/c1-3-24(17-11-6-5-7-12-17)14-16-10-8-9-13-18(16)21-20(24)22(28)26-23(25-21)30-15-19(27)29-4-2/h8-10,13,17H,3-7,11-12,14-15H2,1-2H3,(H,25,26,28)/t24-/m0/s1
InChIKeyGWJQEGOXVQKVGA-DEOSSOPVSA-N
MW426.58 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate (PubChem CID 135832854) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
PubChem CID135832854
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H30N2O3S/c1-3-24(17-11-6-5-7-12-17)14-16-10-8-9-13-18(16)21-20(24)22(28)26-23(25-21)30-15-19(27)29-4-2/h8-10,13,17H,3-7,11-12,14-15H2,1-2H3,(H,25,26,28)/t24-/m0/s1
InChIKeyGWJQEGOXVQKVGA-DEOSSOPVSA-N
XLogP4.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-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-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate (CID 135832854) is ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2.
What is the InChIKey of ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
The InChIKey is GWJQEGOXVQKVGA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-3-24(17-11-6-5-7-12-17)14-16-10-8-9-13-18(16)21-20(24)22(28)26-23(25-21)30-15-19(27)29-4-2/h8-10,13,17H,3-7,11-12,14-15H2,1-2H3,(H,25,26,28)/t24-/m0/s1.
What are the key properties of ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate?
ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate has a molecular weight of 426.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5S)-5-cyclohexyl-5-ethyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135832854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).